diff --git a/Data/Ranking/DMPC_headgroup_Ranking.json b/Data/Ranking/DMPC_headgroup_Ranking.json new file mode 100644 index 000000000..dd2b0c816 --- /dev/null +++ b/Data/Ranking/DMPC_headgroup_Ranking.json @@ -0,0 +1 @@ +[{"DMPC": {"sn-1": 0.1873727711959831, "sn-2": 0.17455906743805252, "headgroup": 0.6239817916603583, "total": 0.328637876764798}, "TotalQuality": {"headgroup": 0.6239817916603583, "tails": 0.18096591931701783, "total": 0.328637876764798}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-pme.trr"]], "TPR": [["dmpc-md313-pme.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,pme)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-pme.cpt"]], "LOG": [["DMPC-md313-pme.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 22175353872, "TRJLENGTH": 538540.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 789, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/"}}, {"DMPC": {"sn-1": 0.1773388818949227, "sn-2": 0.20754079299896497, "headgroup": 0.5994532878190483, "total": 0.3281109875709786}, "TotalQuality": {"headgroup": 0.5994532878190483, "tails": 0.19243983744694382, "total": 0.3281109875709786}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-rfz.trr"]], "TPR": [["dmpc-md313-rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-rfz.cpt"]], "LOG": [["DMPC-md313-rfz.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 24375430296, "TRJLENGTH": 591970.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "12/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 788, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/"}}] \ No newline at end of file diff --git a/Data/Ranking/DMPC_sn-1_Ranking.json b/Data/Ranking/DMPC_sn-1_Ranking.json new file mode 100644 index 000000000..dd2b0c816 --- /dev/null +++ b/Data/Ranking/DMPC_sn-1_Ranking.json @@ -0,0 +1 @@ +[{"DMPC": {"sn-1": 0.1873727711959831, "sn-2": 0.17455906743805252, "headgroup": 0.6239817916603583, "total": 0.328637876764798}, "TotalQuality": {"headgroup": 0.6239817916603583, "tails": 0.18096591931701783, "total": 0.328637876764798}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-pme.trr"]], "TPR": [["dmpc-md313-pme.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,pme)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-pme.cpt"]], "LOG": [["DMPC-md313-pme.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 22175353872, "TRJLENGTH": 538540.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 789, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/"}}, {"DMPC": {"sn-1": 0.1773388818949227, "sn-2": 0.20754079299896497, "headgroup": 0.5994532878190483, "total": 0.3281109875709786}, "TotalQuality": {"headgroup": 0.5994532878190483, "tails": 0.19243983744694382, "total": 0.3281109875709786}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-rfz.trr"]], "TPR": [["dmpc-md313-rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-rfz.cpt"]], "LOG": [["DMPC-md313-rfz.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 24375430296, "TRJLENGTH": 591970.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "12/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 788, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/"}}] \ No newline at end of file diff --git a/Data/Ranking/DMPC_sn-2_Ranking.json b/Data/Ranking/DMPC_sn-2_Ranking.json new file mode 100644 index 000000000..4f43a2649 --- /dev/null +++ b/Data/Ranking/DMPC_sn-2_Ranking.json @@ -0,0 +1 @@ +[{"DMPC": {"sn-1": 0.1773388818949227, "sn-2": 0.20754079299896497, "headgroup": 0.5994532878190483, "total": 0.3281109875709786}, "TotalQuality": {"headgroup": 0.5994532878190483, "tails": 0.19243983744694382, "total": 0.3281109875709786}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-rfz.trr"]], "TPR": [["dmpc-md313-rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-rfz.cpt"]], "LOG": [["DMPC-md313-rfz.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 24375430296, "TRJLENGTH": 591970.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "12/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 788, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/"}}, {"DMPC": {"sn-1": 0.1873727711959831, "sn-2": 0.17455906743805252, "headgroup": 0.6239817916603583, "total": 0.328637876764798}, "TotalQuality": {"headgroup": 0.6239817916603583, "tails": 0.18096591931701783, "total": 0.328637876764798}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-pme.trr"]], "TPR": [["dmpc-md313-pme.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,pme)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-pme.cpt"]], "LOG": [["DMPC-md313-pme.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 22175353872, "TRJLENGTH": 538540.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 789, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/"}}] \ No newline at end of file diff --git a/Data/Ranking/DMPC_total_Ranking.json b/Data/Ranking/DMPC_total_Ranking.json new file mode 100644 index 000000000..dd2b0c816 --- /dev/null +++ b/Data/Ranking/DMPC_total_Ranking.json @@ -0,0 +1 @@ +[{"DMPC": {"sn-1": 0.1873727711959831, "sn-2": 0.17455906743805252, "headgroup": 0.6239817916603583, "total": 0.328637876764798}, "TotalQuality": {"headgroup": 0.6239817916603583, "tails": 0.18096591931701783, "total": 0.328637876764798}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-pme.trr"]], "TPR": [["dmpc-md313-pme.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,pme)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-pme.cpt"]], "LOG": [["DMPC-md313-pme.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 22175353872, "TRJLENGTH": 538540.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 789, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/"}}, {"DMPC": {"sn-1": 0.1773388818949227, "sn-2": 0.20754079299896497, "headgroup": 0.5994532878190483, "total": 0.3281109875709786}, "TotalQuality": {"headgroup": 0.5994532878190483, "tails": 0.19243983744694382, "total": 0.3281109875709786}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-rfz.trr"]], "TPR": [["dmpc-md313-rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-rfz.cpt"]], "LOG": [["DMPC-md313-rfz.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 24375430296, "TRJLENGTH": 591970.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "12/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 788, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/"}}] \ No newline at end of file diff --git a/Data/Ranking/SYSTEM_FormFactor_Ranking.json b/Data/Ranking/SYSTEM_FormFactor_Ranking.json index 7042fa853..bc55f0828 100644 --- a/Data/Ranking/SYSTEM_FormFactor_Ranking.json +++ b/Data/Ranking/SYSTEM_FormFactor_Ranking.json @@ -1 +1 @@ -[{"POPC": {"sn-1": 0.7311684977811739, "sn-2": 0.4072137472589558, "headgroup": 0.5625450276334836, "total": 0.5669757575578711}, "TotalQuality": {"headgroup": 0.5625450276334836, "tails": 0.5691911225200649, "total": 0.5669757575578711, "FFQuality": 0.021999999999999797}, "system": {"DOI": "10.5281/zenodo.12767", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "72POPC_2234SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 1962992520, "TRJLENGTH": 50010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 154, "path": "eb4/ab4/eb4ab41fb73a8dfefe1cda75ecc5b036a169f04b/2e9d5a4f3e0a953aa3855e2470ebc83fb0a54dd7/"}}, {"TotalQuality": {"FFQuality": 0.07299999999999529}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_TIP3p_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_TIP3p_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_TIP3pmodel", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "TIP3p", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_TIP3p_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_TIP3p_noIons-ref.top"]], "GRO": null, "TRAJECTORY_SIZE": 2017206404, "TRJLENGTH": 300020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 360, "path": "da7/fe5/da7fe52f886cf0ff412adc8afca5f18f2b16943b/5137616341fdd3b0fc2441858749032aa1c90dc4/"}}, {"TotalQuality": {"FFQuality": 0.07420000000000204}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_small.xtc"]], "TPR": [["CHOL8_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 4000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [8, 8]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL20_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_small.cpt"]], "LOG": null, "TOP": [["CHOL8_small.top"]], "TRAJECTORY_SIZE": 78869352, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 21760, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 662, "path": "b97/be6/b97be660f8dbcc6b78c46a6494eb79efffdbffd7/0d4ae597205b534d766edb805ebf3047218b3432/"}}, {"POPC": {"sn-1": 0.8636132698448061, "sn-2": 0.8232205649532889, "headgroup": 0.6502645539684827, "total": 0.7790327962555259}, "TotalQuality": {"headgroup": 0.6502645539684827, "tails": 0.8434169173990476, "total": 0.7790327962555259, "FFQuality": 0.07800000000000029}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": "pre-2020", "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4880, "MAPPING": "mappingTIP3PwaterSlipids.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 13623499200, "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4352287", "DATEOFRUNNING": "12/10/2021", "TPR": [["purepopc.tpr"]], "TRJ": [["purepopccent.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 376, "path": "39b/eb6/39beb6ec9a40f78b9aaad0188ea679cdeeb83078/951177f7e152b408149e2ec4e16d660bccc94563/"}}, {"TotalQuality": {"FFQuality": 0.09799999999999809}, "system": {"DOI": "10.5281/zenodo.14595", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "UNITEDATOM_DICT": {"DPPC": "GROMOS53A6L_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCGROMOS53A6L.yaml", "COUNT": [40, 88]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5841}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Fuchs, Patrick F.J.", "SYSTEM": "128DPPC_5841SOL_323K", "SOFTWARE_VERSION": "4.0.7", "FF": "Poger GROMOS 53A6_L", "FF_SOURCE": "dx.doi.org/10.1002/jcc.21396", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["example_lipids.top"]], "GRO": [["em.gro"]], "TRAJECTORY_SIZE": 174413576, "TRJLENGTH": 100050.00763320923, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 23923, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 593, "path": "ab4/a4c/ab4a4cd981f07a5634e982ee57e3534e413a8946/704f4f55c4c4ca03a355d1a640101442f088d0b7/"}}, {"TotalQuality": {"FFQuality": 0.09799999999999809}, "system": {"DOI": "10.5281/zenodo.14594", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "UNITEDATOM_DICT": {"DPPC": "GROMOS53A6L_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCGROMOS53A6L.yaml", "COUNT": [40, 88]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5841}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Fuchs, Patrick F.J.", "SYSTEM": "128DPPC_5841SOL_323K", "SOFTWARE_VERSION": "4.0.7", "FF": "Poger GROMOS 53A6_L", "FF_SOURCE": "dx.doi.org/10.1002/jcc.21396", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["example_lipids.top"]], "GRO": [["em.gro"]], "TRAJECTORY_SIZE": 174430560, "TRJLENGTH": 100050.00763320923, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 23923, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 365, "path": "db2/939/db2939198ddcea670cd6d6e5b5966951166e21df/cd84678e155b178c67f08373ad8533dae296fafd/"}}, {"POPE": {"sn-1": 0.791393751404228, "sn-2": 0.7668437556771703, "headgroup": 0.006299431639673099, "total": 0.5215123129070238}, "TotalQuality": {"headgroup": 0.006299431639673099, "tails": 0.7791187535406991, "total": 0.5215123129070238, "FFQuality": 0.10000000000000009}, "system": {"DOI": "10.5281/zenodo.3231342", "SOFTWARE": "gromacs", "TRJ": [["pope_slipid_400_500_pbc.xtc"]], "TPR": [["topol.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Peon, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2018.3, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["pope_slipid_500ns_pbc.gro"]], "TRAJECTORY_SIZE": 5088142524, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "27/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 414, "path": "415/930/41593025f50adfceb2c888fed44afe0b1b7fe8da/34bafde4722aae82cc5972f9e30a54065d67159a/"}}, {"TotalQuality": {"FFQuality": 0.1270000000000049}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_TIP4p2005_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_TIP4p2005_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "water", "MAPPING": "mappingTIP4Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_TIP4p2005model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "TIP4p2005", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_TIP4p2005_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_TIP4p2005_noIons-ref.top"]], "GRO": [["sim_ECC-POPC_TIP4p2005_noIons-ref.gro"]], "TRAJECTORY_SIZE": 1532722932, "TRJLENGTH": 200000.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 42752, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 103, "path": "cf1/3f5/cf13f50e4136d05074843ec1e2d92311a6caec5f/e6988d53abcfd89b5bfff6b523d43ea4ff9791a1/"}}, {"POPC": {"sn-1": 0.774359261923151, "sn-2": 0.5506089043437138, "headgroup": 0.47059544041797063, "total": 0.5985212022282785}, "TotalQuality": {"headgroup": 0.47059544041797063, "tails": 0.6624840831334324, "total": 0.5985212022282785, "FFQuality": 0.14500000000000068}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 65954432, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 715, "path": "565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/"}}, {"POPC": {"sn-1": 0.8708787941889814, "sn-2": 0.8472099470688109, "headgroup": 0.7625295260600282, "total": 0.8268727557726069}, "TotalQuality": {"headgroup": 0.7625295260600282, "tails": 0.8590443706288962, "total": 0.8268727557726069, "FFQuality": 0.15499999999999958}, "system": {"DOI": "10.5281/zenodo.6582985", "SOFTWARE": "gromacs", "TRJ": [["popchydr44_0-500ns.xtc"]], "TPR": [["analyze.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPC-OPLS3e.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 8859}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8859SOL_300K_run_with_demond_convert_gromacs", "SOFTWARE_VERSION": null, "FF": "OPLS3e", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["desmond_md_popc200lip500ns.cpt"]], "LOG": null, "TOP": [["desmond_md_popc200lip500ns-in_converted.top"]], "GRO": [["desmond_md_popc200lip500ns-in_converted.gro"]], "TRAJECTORY_SIZE": 9968773016, "TRJLENGTH": 4998.7000744864345, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53377, "DATEOFRUNNING": "29/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "WARNINGS": {"TIMESTEP": "incorrect"}, "ID": 1, "path": "692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/1f0e4272f1802217f3e07b5599a6011f2b7ddac7/"}}, {"TotalQuality": {"FFQuality": 0.17299999999999538}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_TIP4p-FB_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_TIP4p-FB_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP4Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_TIP4p-FBmodel", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "TIP4p-FB", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_TIP4p-FB_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_TIP4p-FB_noIons-ref.top"]], "GRO": null, "TRAJECTORY_SIZE": 2299365780, "TRJLENGTH": 300020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 42752, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 93, "path": "a36/8ed/a368ed3ac3d818a13d7b7e41ef6d228c39e65aaa/998d6107b6c03db9ee7bea52fc2a4fe47e36814f/"}}, {"TotalQuality": {"FFQuality": 0.17420000000000213}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_medium.xtc"]], "TPR": [["CHOL8_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 16000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL20_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_medium.cpt"]], "LOG": null, "TOP": [["CHOL8_medium.top"]], "TRAJECTORY_SIZE": 320158704, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 87040, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 666, "path": "699/c14/699c14edee844ced21aedbcec30649979bf8121c/ab8576d84d0ea717a66d042aeac5195b4d8750cc/"}}, {"TotalQuality": {"FFQuality": 0.17420000000000213}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_large.xtc"]], "TPR": [["CHOL8_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 64000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [128, 128]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL20_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_large.cpt"]], "LOG": null, "TOP": [["CHOL8_large.top"]], "TRAJECTORY_SIZE": 1300745304, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 348160, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 667, "path": "6d1/ad4/6d1ad42a2c68788a504632f58d3ab1c982e16742/0b6b528de24dc38b312801853e639b91fbf40b21/"}}, {"POPE": {"sn-1": 0.7405242828815568, "sn-2": 0.5575849838363844, "headgroup": 0.2955910174916882, "total": 0.5312334280698765}, "TotalQuality": {"headgroup": 0.2955910174916882, "tails": 0.6490546333589706, "total": 0.5312334280698765, "FFQuality": 0.20000000000000018}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope2ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2163713604, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 750, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "6a1/bbc/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/"}}, {"POPC": {"sn-1": 0.6825134754314172, "sn-2": 0.8560324666778583, "headgroup": 0.5147348566402931, "total": 0.6844269329165229}, "TotalQuality": {"headgroup": 0.5147348566402931, "tails": 0.7692729710546378, "total": 0.6844269329165229, "FFQuality": 0.22199999999999998}, "system": {"AUTHORS_CONTACT": "Fredrik Grote (fredrik.grote@mmk.su.se), Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)", "FF_DATE": "?/?/2020", "SYSTEM": "POPC bilayer 303 K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "F. Grote and A. P. Lyubartsev, J. Phys. Chem. B 2020, 124, 8784-8793", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/Downloads.html", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 100, "CPT": null, "TRJLENGTH": 268390.0, "TRAJECTORY_SIZE": 3245715512, "SOFTWARE_VERSION": "GROMACS 2019", "FF": "Slipids2020", "TOP": [["mix.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4683633", "DATEOFRUNNING": "01/10/2021", "TPR": [["topol.tpr"]], "TRJ": [["md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 591, "path": "f58/356/f583561f9fdda76cba873d4a49d39f59818a0767/bde7de03e1e058c7b591ba99895bb94bfbe8a636/"}}, {"TotalQuality": {"FFQuality": 0.22579999999999822}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_large.xtc"]], "TPR": [["CHOL8_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 64000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [128, 128]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL20_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_large.cpt"]], "LOG": null, "TOP": [["CHOL8_large.top"]], "TRAJECTORY_SIZE": 1311552472, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 348160, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 677, "path": "227/3c2/2273c29e99c9127312973631bf7650a9b6b7f445/9109e7863d6a11a7efd594b86ce12e2c2935e4f9/"}}, {"TotalQuality": {"FFQuality": 0.22579999999999822}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_medium.xtc"]], "TPR": [["CHOL8_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 16000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [32, 32]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL20_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_medium.cpt"]], "LOG": null, "TOP": [["CHOL8_medium.top"]], "TRAJECTORY_SIZE": 323793408, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 87040, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 706, "path": "8b0/f90/8b0f9005d3e4fe16553e48aebae19950d5e35cae/02e7f972c04717b2e92abd4094778b96b77a7055/"}}, {"POPC": {"sn-1": 0.7118540720787985, "sn-2": 0.45731999598916395, "headgroup": 0.5441118656582703, "total": 0.5710953112420776}, "TotalQuality": {"headgroup": 0.5441118656582703, "tails": 0.5845870340339812, "total": 0.5710953112420776, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1086445400, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 684, "path": "a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/"}}, {"POPC": {"sn-1": 0.7348769072139508, "sn-2": 0.4703834463675513, "headgroup": 0.5313042654587101, "total": 0.5788548730134041}, "TotalQuality": {"headgroup": 0.5313042654587101, "tails": 0.602630176790751, "total": 0.5788548730134041, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 267549644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 657, "path": "7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/"}}, {"POPC": {"sn-1": 0.35762497671143484, "sn-2": 0.6035711597652129, "headgroup": 0.07789850325528093, "total": 0.3463648799106429}, "TotalQuality": {"headgroup": 0.07789850325528093, "tails": 0.48059806823832385, "total": 0.3463648799106429, "FFQuality": 0.25499999999999967}, "system": {"DOI": "10.5281/zenodo.34488", "SOFTWARE": "gromacs", "TRJ": [["popcRUN_10-60ns.xtc"]], "TPR": [["popcRUN.tpr"]], "PREEQTIME": 10, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Orange_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCorange.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli; M\u00e4\u00e4tt\u00e4, Jukka; Monticelli, Luca", "SYSTEM": "72POPC_2880SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Orange", "FF_SOURCE": "http://perso.ibcp.fr/luca.monticelli/research/index.html", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 224597804, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 12384, "DATEOFRUNNING": "16/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 38, "path": "b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/"}}, {"TotalQuality": {"FFQuality": 0.26450000000000085}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_small.xtc"]], "TPR": [["CHOL4_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [4, 4]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL11_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_small.cpt"]], "LOG": null, "TOP": [["CHOL4_small.top"]], "TRAJECTORY_SIZE": 73656580, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 19968, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 665, "path": "687/d70/687d70e3855bd3ed984fda6baeef96d42ba9126d/78ba0e56b430751678b07c2665a17c17b64203e6/"}}, {"TotalQuality": {"FFQuality": 0.26450000000000085}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_small.xtc"]], "TPR": [["CHOL4_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3600}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL11_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_small.cpt"]], "LOG": null, "TOP": [["CHOL4_small.top"]], "TRAJECTORY_SIZE": 72412568, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 19968, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 680, "path": "918/0f6/9180f62aba7690499dbbfdc58115559fdda30cca/5e0b5826edcd12873b603e59a42795c3d0cb6272/"}}, {"POPC": {"sn-1": 0.373337971436036, "sn-2": 0.71223203549704, "headgroup": 0.029147661152617015, "total": 0.3715725560285643}, "TotalQuality": {"headgroup": 0.02152628783854162, "tails": 0.40086050671051693, "total": 0.27441576708652515, "FFQuality": 0.26610000000000245}, "system": {"DOI": "10.5281/zenodo.4643914", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol7.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [55, 55]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [9, 9]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 8481}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "18CHOL_110POPC_8481SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3803560560, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 31685, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/3"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/4"}, "ID": 589, "path": "c8d/54f/c8d54fda73085e3f9685615b4cccc6a3dffc7442/62808d96749eaff3b5572316cb0fbaa4d0863267/"}}, {"TotalQuality": {"FFQuality": 0.27299999999999547}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC4_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_OPC4_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP4Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_OPC4model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC4", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC4_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC4_noIons-ref.top"]], "GRO": [["sim_ECC-POPC_OPC4_noIons-ref.gro"]], "TRAJECTORY_SIZE": 1525036648, "TRJLENGTH": 200000.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 42752, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 127, "path": "c3e/a0b/c3ea0bd34198ac22edbce9ea2d1631b495965dfa/5522ba0e97d92d0ad6ca074e7e441efb3d0a6481/"}}, {"POPS": {"sn-1": 0.16389999689929194, "sn-2": 0.2618907924811153, "headgroup": 0.11253787152400115, "total": 0.17944288696813615}, "TotalQuality": {"headgroup": 0.11253787152400115, "tails": 0.21289539469020363, "total": 0.17944288696813615, "FFQuality": 0.2999999999999975}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221912104, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v1.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v1_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 529, "path": "ce5/80e/ce580ea7b4e991122666ed4fc3c779e3783cbc95/e2c64d1a46b3571951cce2c90ab7302a8f300a9b/"}}, {"POPE": {"sn-1": 0.7996066441060121, "sn-2": 0.5781996642804713, "headgroup": 0.29736958446748435, "total": 0.558391964284656}, "TotalQuality": {"headgroup": 0.29736958446748435, "tails": 0.6889031541932418, "total": 0.558391964284656, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope3ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2160856316, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 747, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "ef4/520/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/"}}, {"POPE": {"sn-1": 0.5647624254385595, "sn-2": 0.2623139978795224, "headgroup": 0.31951809271934306, "total": 0.38219817201247497}, "TotalQuality": {"headgroup": 0.31951809271934306, "tails": 0.4135382116590409, "total": 0.38219817201247497, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.gro"]], "TRAJECTORY_SIZE": 1016472968, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 352, "path": "07d/cf3/07dcf38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/"}}, {"POPE": {"sn-1": 0.5703556503059356, "sn-2": 0.2800487599391111, "headgroup": 0.2727718478600254, "total": 0.37439208603502405}, "TotalQuality": {"headgroup": 0.2727718478600254, "tails": 0.4252022051225234, "total": 0.37439208603502405, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.gro"]], "TRAJECTORY_SIZE": 1016472324, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 233, "path": "2a9/7d1/2a97d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/"}}, {"POPC": {"sn-1": 0.0834586179574383, "sn-2": 0.2553781859929133, "headgroup": 0.09779415311778555, "total": 0.14554365235604572}, "TotalQuality": {"headgroup": 0.04211642727045257, "tails": 0.07296241725688722, "total": 0.06268042059474234, "FFQuality": 0.3290000000000015}, "system": {"DOI": "10.5281/zenodo.4643985", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol4.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [42, 42]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6794}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "44CHOL_84POPC_6794SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3124344744, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 26026, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/4"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/7"}, "ID": 206, "path": "b04/7ff/b047ffe7ca543800f5d13bc850bbb66924b7231b/76a77f734fea9fcca1189a8c5b4533a68d73ead5/"}}, {"TotalQuality": {"FFQuality": 0.36450000000000093}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_large.xtc"]], "TPR": [["CHOL4_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 57600}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [64, 64]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL11_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_large.cpt"]], "LOG": null, "TOP": [["CHOL4_large.top"]], "TRAJECTORY_SIZE": 1204100132, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 319488, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 660, "path": "7f6/73c/7f673c119523044d7e2d5986e8db7ab5c5a18e64/545850139a3d54a3d727c323db0355e40bb6d032/"}}, {"TotalQuality": {"FFQuality": 0.36450000000000093}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_medium.xtc"]], "TPR": [["CHOL4_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 14400}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [16, 16]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL11_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_medium.cpt"]], "LOG": null, "TOP": [["CHOL4_medium.top"]], "TRAJECTORY_SIZE": 297290712, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 79872, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 695, "path": "75b/d62/75bd625d0c29f45c4b3a1bc107df9122abc270be/a6ac2c52a4fe03bc145c34c7d9c759840702e6b1/"}}, {"POPS": {"sn-1": 0.09987538327706348, "sn-2": 0.2435631663068184, "headgroup": 0.1444460850046401, "total": 0.16262821152950732}, "TotalQuality": {"headgroup": 0.1444460850046401, "tails": 0.17171927479194093, "total": 0.16262821152950732, "FFQuality": 0.3999999999999976}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221910896, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v2.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v2_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 338, "path": "02b/984/02b98418d9965749ac943ecae9627cfdd1dfbdcd/7339faa76da6c93cfee03e59f399e2eed1628b53/"}}, {"POPS": {"sn-1": 0.6378277584214004, "sn-2": 0.6865909363391077, "headgroup": 0.161393286709249, "total": 0.495270660489919}, "TotalQuality": {"headgroup": 0.161393286709249, "tails": 0.662209347380254, "total": 0.495270660489919, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.1488094", "SOFTWARE": "gromacs", "TRJ": [["ECClipids_purePOPS_298K.xtc"]], "TPR": [["ECClipids_purePOPS_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K_ECC-lipid", "SOFTWARE_VERSION": 2018.0, "FF": "ECC-lipids, SPC water model, ECC-ions", "FF_SOURCE": "https://github.com/jmelcr/ecc_lipids", "FF_DATE": null, "CPT": [["ECClipids_purePOPS_298K.cpt"]], "LOG": null, "TOP": [["ECClipids_purePOPS_298K.top"]], "GRO": [["ECClipids_purePOPS_298K.gro"]], "TRAJECTORY_SIZE": 3670357092, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 443, "path": "a33/b16/a33b16c62911e46c6cfeffc5c1cbf9eeb548da67/c8e02bee0bb725a95396e3d471060434dba329e6/"}}, {"POPE": {"sn-1": 0.8262972864683011, "sn-2": 0.47573271770193787, "headgroup": 0.29488290680083373, "total": 0.5323043036570243}, "TotalQuality": {"headgroup": 0.29488290680083373, "tails": 0.6510150020851195, "total": 0.5323043036570243, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.3237754", "SOFTWARE": "gromacs", "TRJ": [["total_4_500.xtc"]], "TPR": [["md_0.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPAP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_AP.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "ANTONIO PEON", "SYSTEM": "500POPE_25000SOL_310K_GROMOS-CKP", "SOFTWARE_VERSION": 2018.3, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["conf.gro"]], "TRAJECTORY_SIZE": 3737642988, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "13/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 400, "path": "a83/e44/a83e446866beb4a5e1e267bb24e5544f97b7219c/af8a05f5ae6178825d417dfef0197fcb823796ff/"}}, {"TotalQuality": {"FFQuality": 0.40799999999999725}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_293_large.xtc"]], "TPR": [["DOPC_293_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DOPC_51200SOL_293K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_293_large.cpt"]], "LOG": null, "TOP": [["DOPC_large.top"]], "GRO": [["DOPC_293_large.gro"]], "TRAJECTORY_SIZE": 1103778668, "TRJLENGTH": 1001000.0, "TEMPERATURE": 293.15, "NUMBER_OF_ATOMS": 294912, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/1"}, "ID": 76, "path": "8f8/df8/8f8df8010c88fe45e6515d41a85d7555b9f01f1b/d5b534249aea5e638754373da5650eb8309e46b7/"}}, {"POPC": {"sn-1": 0.7810785112762797, "sn-2": 0.5762460559018193, "headgroup": 0.5172818790208845, "total": 0.6248688153996612}, "TotalQuality": {"headgroup": 0.5172818790208845, "tails": 0.6786622835890495, "total": 0.6248688153996612, "FFQuality": 0.42200000000000015}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc1ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2215779748, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 748, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/"}}, {"TotalQuality": {"FFQuality": 0.4354999999999998}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_medium.xtc"]], "TPR": [["CHOL4_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 14400}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [16, 16]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL11_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_medium.cpt"]], "LOG": null, "TOP": [["CHOL4_medium.top"]], "TRAJECTORY_SIZE": 297183244, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 79872, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 681, "path": "92e/b2d/92eb2d09d236241f97d6102bf3c32868d2fd9cdf/47cd801878d9871123ce54de5f03cd0dc0c4d17f/"}}, {"TotalQuality": {"FFQuality": 0.4354999999999998}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_large.xtc"]], "TPR": [["CHOL4_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 57600}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [64, 64]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL11_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_large.cpt"]], "LOG": null, "TOP": [["CHOL4_large.top"]], "TRAJECTORY_SIZE": 1203400264, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 319488, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 697, "path": "a92/c4f/a92c4f19b6fbeb659e51814d66c94e0b0d09b3af/b0e5132128bf4152704a2575833b1a05650527d6/"}}, {"POPC": {"sn-1": 0.8418962526455982, "sn-2": 0.8230807898773321, "headgroup": 0.6097006097960284, "total": 0.7582258841063196}, "TotalQuality": {"headgroup": 0.6097006097960284, "tails": 0.8324885212614652, "total": 0.7582258841063196, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.166034", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "??", "FF_DATE": "??", "TRJ": [["popc00_T298_every100ps.xtc"]], "TPR": [["popc00_T298_every100ps.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 70, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [256, 256]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 23943}}, "TRAJECTORY_SIZE": 527345968, "TRJLENGTH": 100100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 140437, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 617, "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/"}}, {"POPC": {"sn-1": 0.6985135149524785, "sn-2": 0.9175487578630038, "headgroup": 0.5812157968264929, "total": 0.7324260232139918}, "TotalQuality": {"headgroup": 0.5812157968264929, "tails": 0.8080311364077412, "total": 0.7324260232139918, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1095749956, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 696, "path": "a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/"}}, {"TotalQuality": {"FFQuality": 0.464500000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_large.xtc"]], "TPR": [["CHOL4_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 57600}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [64, 64]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL11_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_large.cpt"]], "LOG": null, "TOP": [["CHOL4_large.top"]], "TRAJECTORY_SIZE": 1193608880, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 319488, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 663, "path": "c6a/82c/c6a82c8fe511a96186297ea337b3cea003752a62/5e952b8e3ed5724a96ce3b3c3a6515a926e2b124/"}}, {"TotalQuality": {"FFQuality": 0.464500000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_medium.xtc"]], "TPR": [["CHOL4_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 14400}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [16, 16]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL11_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_medium.cpt"]], "LOG": null, "TOP": [["CHOL4_medium.top"]], "TRAJECTORY_SIZE": 293856468, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 79872, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 689, "path": "f4e/86b/f4e86b908e89c8cb17a42762c4a145f9d9aeb84d/2ef5622f8b68ac698206dd818d27e4b12e2d2afd/"}}, {"TotalQuality": {"FFQuality": 0.47299999999999565}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_TIP3p-FB_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_TIP3p-FB_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_TIP3p-FBmodel", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "TIP3p-FB", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_TIP3p-FB_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_TIP3p-FB_noIons-ref.top"]], "GRO": null, "TRAJECTORY_SIZE": 2056095044, "TRJLENGTH": 300020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 595, "path": "3ef/72b/3ef72bbbb9a3071dd6dcf9daf45375dd0561e4d4/1fe82655b1eb044705ade4ac9bfe85699ebbc904/"}}, {"TotalQuality": {"FFQuality": 0.5020000000000024}, "system": {"DOI": "10.5281/zenodo.14592", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"DPPC": "GROMOS53A6L_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCGROMOS53A6L.yaml", "COUNT": [40, 88]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5841}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": "dx.doi.org/10.1002/jcc.21396", "AUTHORS_CONTACT": "Fuchs, Patrick F.J.", "SYSTEM": "128DPPC_5841SOL_323K", "SOFTWARE_VERSION": "4.0.7", "FF": "Poger GROMOS 53A6_L; Reaction Field for computing electrostatics", "FF_SOURCE": "dx.doi.org/10.1002/jcc.21396", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["example_lipids.top"]], "GRO": [["em.gro"]], "TRAJECTORY_SIZE": 174393732, "TRJLENGTH": 100050.00763320923, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 23923, "DATEOFRUNNING": "13/04/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 267, "path": "32c/024/32c024dc50b77087ae85be6a2c51ed2fa6e5b652/a075886a44f6708716f997ce30055cf4ee8261a0/"}}, {"TotalQuality": {"FFQuality": 0.5079999999999973}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_293_small.xtc"]], "TPR": [["DOPC_293_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DOPC_3200SOL_293K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_293_small.cpt"]], "LOG": null, "TOP": [["DOPC_small.top"]], "GRO": [["DOPC_293_small.gro"]], "TRAJECTORY_SIZE": 66996252, "TRJLENGTH": 1001000.0, "TEMPERATURE": 293.15, "NUMBER_OF_ATOMS": 18432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/1"}, "ID": 520, "path": "b1f/987/b1f9878b432b8834ab7089bb250e2608913c636e/205acffa603d25a3d5d72a6a5a33ef2952bf1643/"}}, {"TotalQuality": {"FFQuality": 0.5079999999999973}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_293_medium.xtc"]], "TPR": [["DOPC_293_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DOPC_12800SOL_293K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_293_medium.cpt"]], "LOG": null, "TOP": [["DOPC_medium.top"]], "GRO": [["DOPC_293_medium.gro"]], "TRAJECTORY_SIZE": 271799080, "TRJLENGTH": 1001000.0, "TEMPERATURE": 293.15, "NUMBER_OF_ATOMS": 73728, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/1"}, "ID": 532, "path": "eec/b7f/eecb7fdab1021ea357d3bdab891fe0db9ada1fd0/b6b0eac9c0091180ea5bc15ca0322ac0c3055bc2/"}}, {"POPC": {"sn-1": 0.7644586921193889, "sn-2": 0.5143720236217615, "headgroup": 0.5868917514722687, "total": 0.6219074890711397}, "TotalQuality": {"headgroup": 0.41781649103836316, "tails": 0.45520878504653256, "total": 0.4427446870438094, "FFQuality": 0.5338999999999983}, "system": {"DOI": "10.5281/zenodo.3871000", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [69, 39]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [10, 10]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "108POPC_20CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 205524712, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 27856, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 369, "path": "89d/a41/89da414cb29d949f428fda5cb6b91a217fc25a37/00d3801d4ed021bc79b766e016586f9ad4d38232/"}}, {"TotalQuality": {"FFQuality": 0.5354999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_small.xtc"]], "TPR": [["CHOL4_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3600}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [4, 4]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL11_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_small.cpt"]], "LOG": null, "TOP": [["CHOL4_small.top"]], "TRAJECTORY_SIZE": 73643552, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 19968, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 672, "path": "ddb/994/ddb9947ea9ad6231f77e936da109f41d523be508/2a56a18a2fc8faaf0c1150c597c2288b7b0c989f/"}}, {"POPC": {"sn-1": 0.4793111643973855, "sn-2": 0.7218268071864143, "headgroup": 0.6418149808803848, "total": 0.6143176508213949}, "TotalQuality": {"headgroup": 0.6418149808803848, "tails": 0.6005689857918999, "total": 0.6143176508213949, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.13498", "SOFTWARE": "gromacs", "TRJ": [["50WperL_40ns.xtc"]], "TPR": [["50.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 14400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "288POPC_14400SOL_298K", "SOFTWARE_VERSION": "4.5.5", "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 1204937780, "TRJLENGTH": 40010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 81792, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 63, "path": "6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/"}}, {"POPC": {"sn-1": 0.7024336937524341, "sn-2": 0.7252897220046648, "headgroup": 0.6199334825068373, "total": 0.682552299421312}, "TotalQuality": {"headgroup": 0.6199334825068373, "tails": 0.7138617078785494, "total": 0.682552299421312, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67109644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 674, "path": "e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/"}}, {"POPC": {"sn-1": 0.6967258578925505, "sn-2": 0.7554443946521349, "headgroup": 0.6313973875537857, "total": 0.6945225466994903}, "TotalQuality": {"headgroup": 0.6313973875537857, "tails": 0.7260851262723427, "total": 0.6945225466994903, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.3741793", "SOFTWARE": "gromacs", "TRJ": [["md_OK_100.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Milan Rodriguez, Paula; Fuchs, Patrick F.J.", "SYSTEM": "128POPC_5120SOL_300K", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI, the initial PDB file was modified to match MacRog nomenclature and atom order", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 594600152, "TRJLENGTH": 500100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 457, "path": "63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/"}}, {"POPC": {"sn-1": 0.6515767521154648, "sn-2": 0.7299212955361012, "headgroup": 0.6712846859949648, "total": 0.6842609112155102}, "TotalQuality": {"headgroup": 0.6712846859949648, "tails": 0.690749023825783, "total": 0.6842609112155102, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270803004, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 675, "path": "1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/"}}, {"POPC": {"sn-1": 0.6284562312631343, "sn-2": 0.8943727202817567, "headgroup": 0.5436974716429909, "total": 0.6888421410626272}, "TotalQuality": {"headgroup": 0.5436974716429909, "tails": 0.7614144757724455, "total": 0.6888421410626272, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270649488, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 708, "path": "8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/"}}, {"POPC": {"sn-1": 0.7435965397878104, "sn-2": 0.4175893184737945, "headgroup": 0.6489617047015016, "total": 0.6033825209877022}, "TotalQuality": {"headgroup": 0.6489617047015016, "tails": 0.5805929291308024, "total": 0.6033825209877022, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2022717280, "TRJLENGTH": 300020.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 573, "path": "995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/"}}, {"TotalQuality": {"FFQuality": 0.5729999999999957}, "system": {"DOI": "10.5281/zenodo.1020709", "SOFTWARE": "gromacs", "TRJ": [["trajectory.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli", "SYSTEM": "72POPC_2234SOL_313K", "SOFTWARE_VERSION": null, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["run.cpt"]], "LOG": [["run.log"]], "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 445474608, "TRJLENGTH": 73580.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 584, "path": "6c3/ca7/6c3ca7e1ad7705f7acf41f8d4165af31327259f9/77d781e4e8b5f51c484e44cd7b6022f7794bf02d/"}}, {"TotalQuality": {"FFQuality": 0.5729999999999957}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref.gro"]], "TRAJECTORY_SIZE": 674250236, "TRJLENGTH": 100020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 405, "path": "4e4/d45/4e4d45f15fc334edfa725ef670c7ec1f86589d3e/247e995fe4c17b8643ee8c9fb6760a383f65f024/"}}, {"TotalQuality": {"FFQuality": 0.5729999999999957}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref.gro"]], "TRAJECTORY_SIZE": 1345435480, "TRJLENGTH": 200020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 204, "path": "d82/264/d8226460aca0364206b6167d9785260d71e1c98c/69a1d139b81c429400906f515200e4940d811721/"}}, {"POPS": {"sn-1": 0.611364394341274, "sn-2": 0.49437577657106274, "headgroup": 0.1251881110171467, "total": 0.4103094273098278}, "TotalQuality": {"headgroup": 0.1251881110171467, "tails": 0.5528700854561683, "total": 0.4103094273098278, "FFQuality": 0.6000000000000005}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153469664, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 473, "path": "351/942/3519421ff6c7df40e1da7ac6b6e9ea4d06c911ca/1419f364222a22aadc90d4ec0963e18173e1df2a/"}}, {"TotalQuality": {"FFQuality": 0.6257999999999986}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_small.xtc"]], "TPR": [["CHOL8_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 4000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [8, 8]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL20_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_small.cpt"]], "LOG": null, "TOP": [["CHOL8_small.top"]], "TRAJECTORY_SIZE": 80216928, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 21760, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 702, "path": "2f6/ef0/2f6ef0068ae0319e0f4b6f860e8d843421b286bd/685f534cf530904ae20f49c0d371b30ea71ff383/"}}, {"POPC": {"sn-1": 0.7008733814974387, "sn-2": 0.7550935357323754, "headgroup": 0.6958757385395111, "total": 0.7172808852564417}, "TotalQuality": {"headgroup": 0.6958757385395111, "tails": 0.727983458614907, "total": 0.7172808852564417, "FFQuality": 0.6450000000000011}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1096646056, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 658, "path": "7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/"}}, {"POPC": {"sn-1": 0.860935606421904, "sn-2": 0.5543768698710054, "headgroup": 0.5765675618815195, "total": 0.6639600127248096}, "TotalQuality": {"headgroup": 0.5067488336849292, "tails": 0.6219634905584075, "total": 0.5835586049339148, "FFQuality": 0.6452499999999972}, "system": {"DOI": "10.5281/zenodo.3870998", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [73, 47]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "120POPC_8CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 211099824, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28576, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 566, "path": "c85/989/c859898a52a7f5008ecdaa6543f04b293ed846be/1c422966f33deaa912c3b8cc38f39115b4e0e3a4/"}}, {"POPS": {"sn-1": 0.3465197905713602, "sn-2": 0.4338799296402509, "headgroup": 0.20361152690923667, "total": 0.32800374904028257}, "TotalQuality": {"headgroup": 0.20361152690923667, "tails": 0.39019986010580554, "total": 0.32800374904028257, "FFQuality": 0.7000000000000006}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153544216, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 535, "path": "287/d83/287d83b5b1cc07c2f7dc5f54a8d74227fc6fc3e2/8cad21af3da1756eeb92edb2ab27873891de645d/"}}, {"TotalQuality": {"FFQuality": 0.7020000000000026}, "system": {"DOI": "10.5281/zenodo.14591", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"DPPC": "GROMOS53A6L_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCGROMOS53A6L.yaml", "COUNT": [40, 88]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5841}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": "dx.doi.org/10.1002/jcc.21396", "AUTHORS_CONTACT": "Fuchs, Patrick F.J.", "SYSTEM": "128DPPC_5841SOL_323K", "SOFTWARE_VERSION": "4.0.7", "FF": "Poger GROMOS 53A6_L; Reaction Field for computing electrostatics", "FF_SOURCE": "dx.doi.org/10.1002/jcc.21396", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["example_lipids.top"]], "GRO": [["em.gro"]], "TRAJECTORY_SIZE": 174398092, "TRJLENGTH": 100050.00763320923, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 23923, "DATEOFRUNNING": "13/04/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 545, "path": "939/034/939034209c124cb6cb99baf9f942adb2d65d44de/ca780a3c0bbfe18d17e0dc480a4f71520f70eca9/"}}, {"TotalQuality": {"FFQuality": 0.7257999999999987}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_large.xtc"]], "TPR": [["CHOL8_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 64000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [128, 128]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL20_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_large.cpt"]], "LOG": null, "TOP": [["CHOL8_large.top"]], "TRAJECTORY_SIZE": 1311023880, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 348160, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 691, "path": "492/100/492100cdfee39e4b427f1f4563c635839b40c2a4/b14f6e506122f9754896c3edb69f0fa9075272fb/"}}, {"TotalQuality": {"FFQuality": 0.7257999999999987}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_medium.xtc"]], "TPR": [["CHOL8_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 16000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [32, 32]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL20_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_medium.cpt"]], "LOG": null, "TOP": [["CHOL8_medium.top"]], "TRAJECTORY_SIZE": 323708180, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 87040, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 687, "path": "f22/76d/f2276d44a27ada33b2326df41b2efb2c11eb8858/0b38528bf0ba9219523d4b17babddb3f28129873/"}}, {"POPC": {"sn-1": 0.8154162029924629, "sn-2": 0.5047948193931143, "headgroup": 0.025250535573208766, "total": 0.44848718598626197}, "TotalQuality": {"headgroup": 0.022192853531140515, "tails": 0.5801708594467868, "total": 0.39417819080823807, "FFQuality": 0.754750000000004}, "system": {"DOI": "10.5281/zenodo.4643899", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [60, 60]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 7290}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "8CHOL_120POPC_7290SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3402320328, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 28342, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/2"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/2"}, "ID": 305, "path": "b16/7e2/b167e26f39a390c69bc605c2217f732d854c6395/f5de1720a24e1896cf96afc94fc4ef028adc47d0/"}}, {"POPC": {"sn-1": 0.25328978176934624, "sn-2": 0.4158128088715165, "headgroup": 0.17404554178734213, "total": 0.2810493774760683}, "TotalQuality": {"headgroup": 0.17404554178734213, "tails": 0.3345512953204314, "total": 0.2810493774760683, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.6656031", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "ChiuGromos_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCchiuGromos.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/ohs/NMRlipids/temp/", "PUBLICATION": "http://dx.doi.org/10.1021/jp807056c", "AUTHORS_CONTACT": "Ollila Samuli", "SYSTEM": "128POPC_3552SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Chiu Gromos", "FF_SOURCE": "http://dx.doi.org/10.1021/jp807056c", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "GRO": [["popcRUN2.gro"]], "TRAJECTORY_SIZE": 2078455608, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "29/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 422, "path": "ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/"}}, {"POPC": {"sn-1": 0.549503376601991, "sn-2": 0.829393543150745, "headgroup": 0.5376613012425476, "total": 0.6388527403317612}, "TotalQuality": {"headgroup": 0.5376613012425476, "tails": 0.6894484598763679, "total": 0.6388527403317612, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67093756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 664, "path": "3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/"}}, {"POPC": {"sn-1": 0.5379921639420613, "sn-2": 0.43384854980633947, "headgroup": 0.647259036159231, "total": 0.5396999166358772}, "TotalQuality": {"headgroup": 0.647259036159231, "tails": 0.4859203568742004, "total": 0.5396999166358772, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2018076352, "TRJLENGTH": 300000.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 43, "path": "821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/"}}, {"TotalQuality": {"FFQuality": 0.7979999999999987}, "system": {"DOI": "10.5281/zenodo.7476579", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["start.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 323, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCcharmm.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8928}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": "https://doi.org/10.1021/acs.jctc.1c00951", "AUTHORS_CONTACT": "Ollila, O. H. Samuli", "SYSTEM": "DPPC_SOL_323K", "SOFTWARE_VERSION": null, "FF": "CHARMM36-LJPME", "FF_SOURCE": null, "FF_DATE": null, "CHK": [["trajCORRECT2.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 7080529532, "TRJLENGTH": 300000.0, "NUMBER_OF_ATOMS": 64224, "DATEOFRUNNING": "23/12/2022", "TYPEOFSYSTEM": "lipid bilayer", "ID": 728, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "path": "c67/a60/c67a6003fec136c382187dddcd9782fd9dfe17e5/c67a6003fec136c382187dddcd9782fd9dfe17e5/"}}, {"POPE": {"sn-1": 0.5293367640199336, "sn-2": 0.2679880618599914, "headgroup": 0.05932663974677594, "total": 0.2855504885422337}, "TotalQuality": {"headgroup": 0.05932663974677594, "tails": 0.3986624129399625, "total": 0.2855504885422337, "FFQuality": 0.7999999999999952}, "system": {"DOI": "10.5281/zenodo.7602770", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["step3_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 10, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude1.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 5040}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude", "FF_SOURCE": "initial structures from CHARMM-GUI", "FF_DATE": "Dec20222", "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 8179881760, "TRJLENGTH": 360000.0, "NUMBER_OF_ATOMS": 51408, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 731, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "208/241/208241f86895519f5cc67cbea2131b7b265b6ec3/208241f86895519f5cc67cbea2131b7b265b6ec3/"}}, {"POPS": {"sn-1": 0.10949377248214291, "sn-2": 0.1388224977625784, "headgroup": 0.262116276747413, "total": 0.1701441823307114}, "TotalQuality": {"headgroup": 0.262116276747413, "tails": 0.12415813512236065, "total": 0.1701441823307114, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 164967492, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 263, "path": "3f8/a6e/3f8a6eeb44aaeaff5c00d157ed0938d2e0d94048/48f5c2a60215696e2234f1a33488b1215e32e2cc/"}}, {"POPS": {"sn-1": 0.028117999368823664, "sn-2": 0.34316309803384876, "headgroup": 0.13639764889169784, "total": 0.1692262487647901}, "TotalQuality": {"headgroup": 0.13639764889169784, "tails": 0.1856405487013362, "total": 0.1692262487647901, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1487906", "SOFTWARE": "gromacs", "TRJ": [["lipid17_ff99-ions_298K.xtc"]], "TPR": [["lipid17_ff99-ions_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and ff99 ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["lipid17_ff99-ions_298K.cpt"]], "LOG": null, "TOP": [["lipid17_ff99-ions_298K.top"]], "GRO": [["lipid17_ff99-ions_298K.gro"]], "TRAJECTORY_SIZE": 3652448252, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "10/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 521, "path": "12a/1ec/12a1ecac877f46809c4377d1e8fb72977396ad94/6149c1c887124543c661efab6619943bf59e7de5/"}}, {"POPS": {"sn-1": 0.5609154268290862, "sn-2": 0.5309043807527105, "headgroup": 0.15249268294406695, "total": 0.4147708301752879}, "TotalQuality": {"headgroup": 0.15249268294406695, "tails": 0.5459099037908983, "total": 0.4147708301752879, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153468580, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 425, "path": "d0a/acf/d0aacf2392a074c84c540c30058708ec75394c32/64c2fa23c30e1f8471d6686ac85846875094a9d4/"}}, {"POPS": {"sn-1": 0.6305239950308484, "sn-2": 0.469904500573233, "headgroup": 0.21372540024398964, "total": 0.4380512986160237}, "TotalQuality": {"headgroup": 0.21372540024398964, "tails": 0.5502142478020408, "total": 0.4380512986160237, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153482484, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 597, "path": "154/32a/15432a86e2fe83bbb98801da6790567ae983fe58/de431264bc7ef1a732d76af339ef2bbf06bda33c/"}}, {"POPC": {"sn-1": 0.6008235148072287, "sn-2": 0.5733148488483952, "headgroup": 0.6289550445672022, "total": 0.6010311360742754}, "TotalQuality": {"headgroup": 0.6289550445672022, "tails": 0.587069181827812, "total": 0.6010311360742754, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc3ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217463352, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 752, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/"}}, {"POPC": {"sn-1": 0.4895383353645429, "sn-2": 0.5320720124448228, "headgroup": 0.5026965249099482, "total": 0.508102290906438}, "TotalQuality": {"headgroup": 0.5026965249099482, "tails": 0.5108051739046828, "total": 0.508102290906438, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc2ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217716996, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 749, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/"}}, {"POPC": {"sn-1": 0.38874463155119227, "sn-2": 0.29067194202966384, "headgroup": 0.6151802485119714, "total": 0.43153227403094246}, "TotalQuality": {"headgroup": 0.6151802485119714, "tails": 0.3397082867904281, "total": 0.43153227403094246, "FFQuality": 0.8550000000000002}, "system": {"DOI": "10.5281/zenodo.30898", "SOFTWARE": "gromacs", "TRJ": [["0m_popc_amb_100_200ns.xtc"]], "TPR": [["run_200ns_gpu.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Girych Mykhailo; Ollila O. H. Samuli", "SYSTEM": "128POPC_5120SOL_298K", "SOFTWARE_VERSION": "5.0.3", "FF": "Lipid14 with Verlet scheme", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 1205630200, "TRJLENGTH": 100010.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 30, "path": "eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/"}}, {"POPC": {"sn-1": 0.7649770617868402, "sn-2": 0.8866428019676881, "headgroup": 0.011239278501510883, "total": 0.5542863807520131}, "TotalQuality": {"headgroup": 0.011239278501510883, "tails": 0.8258099318772641, "total": 0.5542863807520131, "FFQuality": 0.878000000000001}, "system": {"AUTHORS_CONTACT": "Hanne Antila ()", "FF_DATE": "?/?/????", "SYSTEM": "Berger_POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "UNITEDATOM_DICT": null, "PUBLICATION": "??", "NUMBER_OF_ATOMS": 65330, "FFSOL": "SPC", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "https://zenodo.org/record/1402417/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 10342, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 100, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 29078150944, "SOFTWARE_VERSION": "Gpu_version_2020.1", "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.4537207", "DATEOFRUNNING": "01/10/2021", "TPR": [["protonated.tpr"]], "TRJ": [["prottraj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 151, "path": "102/dfa/102dfa390326acd775347b1d703ccfa85e033cd8/1ad80d5d253e861f01d8f16e0d1590c6ef962916/"}}, {"POPC": {"sn-1": 0.2915488119579977, "sn-2": 0.528512948100503, "headgroup": 0.5203498991291883, "total": 0.4468038863958963}, "TotalQuality": {"headgroup": 0.5203498991291883, "tails": 0.41003088002925037, "total": 0.4468038863958963, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.7607436", "SOFTWARE": "openMM", "TRJ": [["wrapped_full.xtc"]], "PDB": [["step5.pdb"]], "PREEQTIME": 100, "TIMELEFTOUT": 100, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POP", "MAPPING": "mappingPOPCcharmmPolarizable.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SWM", "MAPPING": "mappingSWM4water.yaml", "COUNT": 6400}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "64POPC_6400SOL_303K", "SOFTWARE_VERSION": "7.5.0", "FF": "Charmm-Drude", "FF_SOURCE": null, "FF_DATE": "2021-02-23", "CHK": [["step5.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 12748843028, "TRJLENGTH": 500000.0, "NUMBER_OF_ATOMS": 56832, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 734, "path": "e97/2fb/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/"}}, {"TotalQuality": {"FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_303_medium.xtc"]], "TPR": [["DOPC_303_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DOPC_12800SOL_303K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_303_medium.cpt"]], "LOG": null, "TOP": [["DOPC_medium.top"]], "GRO": [["DOPC_303_medium.gro"]], "TRAJECTORY_SIZE": 271793404, "TRJLENGTH": 1001000.0, "TEMPERATURE": 303.15, "NUMBER_OF_ATOMS": 73728, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 551, "path": "1ef/206/1ef20600128744e801bca89047de22964acd3e9d/edbe8c7309de6bdb695c6fc59615b8c5488ab91b/"}}, {"POPC": {"sn-1": 0.13387055180441257, "sn-2": 0.5268453111879294, "headgroup": 0.642008287411336, "total": 0.43424138346789265}, "TotalQuality": {"headgroup": 0.642008287411336, "tails": 0.330357931496171, "total": 0.43424138346789265, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.5734452", "SOFTWARE": "gromacs", "TRJ": [["popcRUN4.trr"]], "TPR": [["popcRUN4.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgaff.yaml", "COUNT": [63, 63]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3948}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "126POPC_3948SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc4.top"]], "TRAJECTORY_SIZE": 2221175832, "TRJLENGTH": 32210.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28728, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 602, "path": "752/7ec/7527ecdcca76b1db5593639e4e84069b65570f68/5fe5e17ca65737161140a6149290095af1f7056f/"}}, {"TotalQuality": {"FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_303_large.xtc"]], "TPR": [["DOPC_303_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DOPC_51200SOL_303K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_303_large.cpt"]], "LOG": null, "TOP": [["DOPC_large.top"]], "GRO": [["DOPC_303_large.gro"]], "TRAJECTORY_SIZE": 1103759636, "TRJLENGTH": 1001000.0, "TEMPERATURE": 303.15, "NUMBER_OF_ATOMS": 294912, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 47, "path": "cca/1ef/cca1ef6b9eaa5c0d57028bd6f71119808fb34945/27ec2ac2b2c4d2791751d2139ea5f84871a295e2/"}}, {"TotalQuality": {"FFQuality": 0.9257999999999961}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_small.xtc"]], "TPR": [["CHOL8_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 4000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [8, 8]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL20_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_small.cpt"]], "LOG": null, "TOP": [["CHOL8_small.top"]], "TRAJECTORY_SIZE": 80201728, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 21760, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 692, "path": "4b3/86c/4b386cc498c5e540aa44e2123fa4720afc544428/a0c82b1035ff5fdbf8d443b90404ddeb3365d924/"}}, {"POPC": {"sn-1": 0.878720484990951, "sn-2": 0.8421509752170488, "headgroup": 0.009316585188385029, "total": 0.5767293484654616}, "TotalQuality": {"headgroup": 0.009316585188385029, "tails": 0.860435730104, "total": 0.5767293484654616, "FFQuality": 0.9450000000000014}, "system": {"DOI": "10.5281/zenodo.1402417", "SOFTWARE": "gromacs", "TRJ": [["md_dt100_OK_centered.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "UNITEDATOM_DICT": {"POPC": "Berger_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10342}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Bacle Am\u00e9lie; Fuchs Patrick F.J.", "SYSTEM": "256POPC_10342SOL_300K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["start.gro"]], "TRAJECTORY_SIZE": 489830056, "TRJLENGTH": 300100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 44338, "DATEOFRUNNING": "16/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 115, "path": "b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/"}}, {"POPC": {"sn-1": 0.5060580861623903, "sn-2": 0.6641376709851813, "headgroup": 0.6798503745972617, "total": 0.6166820439149444}, "TotalQuality": {"headgroup": 0.6798503745972617, "tails": 0.5850978785737858, "total": 0.6166820439149444, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218516, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 554, "path": "764/ddd/764dddf7870cc2563bdb74f5b2812b1004ecb63b/bdd86df237be0af314ed4de8ddeb90252d3636af/"}}, {"POPC": {"sn-1": 0.4220413607082264, "sn-2": 0.5730426659740354, "headgroup": 0.6775658276517832, "total": 0.5575499514446817}, "TotalQuality": {"headgroup": 0.6775658276517832, "tails": 0.4975420133411309, "total": 0.5575499514446817, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207241656, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 99, "path": "bd9/801/bd98012f8548b7c22429790489240ca0e79aeb83/0fd7285aeef1d21f45deec3262aa06cd18f50df5/"}}, {"POPC": {"sn-1": 0.5092221294614236, "sn-2": 0.6500751596813316, "headgroup": 0.6693622786733372, "total": 0.6095531892720308}, "TotalQuality": {"headgroup": 0.6693622786733372, "tails": 0.5796486445713775, "total": 0.6095531892720308, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091851556, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 224, "path": "256/b0c/256b0c2225ce6947b66b5a32c878ab4a46eb4e1a/ac93914e3714a2bb315ba4bf75c9b4b3f9db6607/"}}, {"POPC": {"sn-1": 0.4099528314222099, "sn-2": 0.5743260814738793, "headgroup": 0.6736515194711639, "total": 0.552643477455751}, "TotalQuality": {"headgroup": 0.6736515194711639, "tails": 0.4921394564480446, "total": 0.552643477455751, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091892540, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 310, "path": "5d3/ea3/5d3ea34ae3507e1e3332ae8796a6e9de530fd8e0/88949910e27ce2d96c8bb232b2b7647236920e31/"}}, {"POPC": {"sn-1": 0.4669312035575053, "sn-2": 0.6519015813231679, "headgroup": 0.686139144130617, "total": 0.6016573096704301}, "TotalQuality": {"headgroup": 0.686139144130617, "tails": 0.5594163924403366, "total": 0.6016573096704301, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091855732, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 281, "path": "225/02e/22502e7ac9fc0c6b000bbaf11c853b15aea4da61/71e868c8cfd294df5b3678d9ce7401621825d218/"}}, {"POPC": {"sn-1": 0.525441005507562, "sn-2": 0.6399471560751602, "headgroup": 0.6823386067652367, "total": 0.615908922782653}, "TotalQuality": {"headgroup": 0.6823386067652367, "tails": 0.5826940807913611, "total": 0.615908922782653, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207248740, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 361, "path": "6d5/131/6d5131733214a5cdb69b1fa19d5e18a4b6694320/fac5ed76c777849ada7cde50ca64a6e06f0af9bc/"}}, {"TotalQuality": {"FFQuality": 1.0220000000000007}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_303_small.xtc"]], "TPR": [["DOPC_303_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DOPC_3200SOL_303K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_303_small.cpt"]], "LOG": null, "TOP": [["DOPC_small.top"]], "GRO": [["DOPC_303_small.gro"]], "TRAJECTORY_SIZE": 66993928, "TRJLENGTH": 1001000.0, "TEMPERATURE": 303.15, "NUMBER_OF_ATOMS": 18432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 316, "path": "25a/fb6/25afb68fd3cf91b95e9a62fb71909d688c5e430c/d6ae10a7d8827f65c7c10330d525deb73feff3d0/"}}, {"POPC": {"sn-1": 0.4823450803434129, "sn-2": 0.6733127928381457, "headgroup": 0.6831924556324407, "total": 0.6129501096046664}, "TotalQuality": {"headgroup": 0.6831924556324407, "tails": 0.5778289365907793, "total": 0.6129501096046664, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207232304, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 98, "path": "74f/eeb/74feeb08b7b5b2dcf54639ef1c51b9d2c4731c81/17067c369e136d719304061da5b010059645e3bf/"}}, {"POPC": {"sn-1": 0.5370672942742803, "sn-2": 0.6898582199448001, "headgroup": 0.6989747799191783, "total": 0.6419667647127529}, "TotalQuality": {"headgroup": 0.6989747799191783, "tails": 0.6134627571095402, "total": 0.6419667647127529, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218044, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 462, "path": "417/57f/41757fcae2788b4acce2e9b601bfa7c768e8e7b0/fbeaaf46fef02433daa4c430bec6db90de985429/"}}, {"POPC": {"sn-1": 0.8315358516076383, "sn-2": 0.7838748436364104, "headgroup": 0.02439075020876, "total": 0.5466004818176029}, "TotalQuality": {"headgroup": 0.02439075020876, "tails": 0.8077053476220244, "total": 0.5466004818176029, "FFQuality": 1.0450000000000015}, "system": {"AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "FF_DATE": "?/?/????", "SYSTEM": "POPC_T298K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA"}, "PUBLICATION": "Ferreira et al. Phys. Chem. Chem. Phys., 2013,15, 1976-1989", "FFSOL": "SPC", "NUMBER_OF_ATOMS": 28526, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "COMPOSITION": {"POPC": {"NAME": "PLA", "COUNT": [64, 64], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 7290, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 50010.0, "TRAJECTORY_SIZE": 3424404744, "SOFTWARE_VERSION": 4.5, "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 270, "DOI": "10.5281/zenodo.4643875", "DATEOFRUNNING": "01/10/2021", "TPR": [["popc407.tpr"]], "TRJ": [["traj.trr"]], "TOP": [["topol.top"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 497, "path": "b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/"}}, {"POPC": {"sn-1": 0.43080916026657096, "sn-2": 0.5516555625831702, "headgroup": 0.6922261392259066, "total": 0.5582302873585493}, "TotalQuality": {"headgroup": 0.6922261392259066, "tails": 0.4912323614248706, "total": 0.5582302873585493, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207239596, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 123, "path": "bcf/4b1/bcf4b194b7312e8a2e8001a271bc4e6f1a7ec02d/23bf9b7088bceeb0d6a99884d4bc9acfd8dd60c4/"}}, {"POPC": {"sn-1": 0.4092506885005821, "sn-2": 0.60393530761107, "headgroup": 0.6718898756183737, "total": 0.561691957243342}, "TotalQuality": {"headgroup": 0.6718898756183737, "tails": 0.506592998055826, "total": 0.561691957243342, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4880, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 9516947148, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc.tpr"]], "TRJ": [["popc.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 433, "path": "5fc/43a/5fc43ad145381cb3771e74353a36856ff8e65d2f/a17d97babec638e6f00c218e2582afa04e6ae5d4/"}}, {"POPC": {"sn-1": 0.41168254116810904, "sn-2": 0.4350470456778178, "headgroup": 0.6858588261062053, "total": 0.5108628043173774}, "TotalQuality": {"headgroup": 0.6858588261062053, "tails": 0.4233647934229634, "total": 0.5108628043173774, "FFQuality": 1.1220000000000008}, "system": {"DOI": "10.5281/zenodo.3434396", "SOFTWARE": "gromacs", "TRJ": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.xtc"]], "TPR": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Nencini, Ricky", "SYSTEM": "200POPC_9000SOL_303K_noNBFIX", "SOFTWARE_VERSION": null, "FF": "CHARMM36 noNBFIX", "FFSOL": "TIP3P", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.cpt"]], "LOG": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.log"]], "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 591921152, "TRJLENGTH": 297500.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 53800, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 90, "path": "f31/0bd/f310bd1589844f2402c3096357d1ba41b57d8829/07ade0eade753c9826df16a5e5707e5db67f44d8/"}}, {"POPC": {"sn-1": 0.396009644198466, "sn-2": 0.48199612752737386, "headgroup": 0.6654416524242291, "total": 0.5144824747166896}, "TotalQuality": {"headgroup": 0.6654416524242291, "tails": 0.4390028858629199, "total": 0.5144824747166896, "FFQuality": 1.1220000000000008}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["traj_comp.xtc"]], "TIMELEFTOUT": 20, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3474863", "TRAJECTORY_SIZE": 6035770840, "TPR": [["mdrun.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 500010.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 428, "path": "b4f/866/b4f866c0dabffa6cd891e91841591d46590f34aa/a231c358dd8c0b7bb4cf558ccdbf022373354a9a/"}}, {"POPC": {"sn-1": 0.4060751473623207, "sn-2": 0.4858766117404586, "headgroup": 0.6737721778392651, "total": 0.5219079789806814}, "TotalQuality": {"headgroup": 0.6737721778392651, "tails": 0.4459758795513896, "total": 0.5219079789806814, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091881264, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 541, "path": "743/c36/743c36ad0b4bad2cd26b7abd2ff584f49613424e/dcb93acdf33d8c5ac48ade40e4563f0842c3aa9e/"}}, {"POPC": {"sn-1": 0.39907407380517085, "sn-2": 0.5336123868723649, "headgroup": 0.6820185174176149, "total": 0.5382349926983836}, "TotalQuality": {"headgroup": 0.6820185174176149, "tails": 0.4663432303387679, "total": 0.5382349926983836, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207242644, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 301, "path": "bfa/add/bfaadd3db34555a7cb9c66667493f5b534350c7d/3932a021491cd526f760fe7b872b92c780a4cddc/"}}, {"POPC": {"sn-1": 0.411746825021758, "sn-2": 0.5664888978826771, "headgroup": 0.6649023942169509, "total": 0.5477127057071286}, "TotalQuality": {"headgroup": 0.6649023942169509, "tails": 0.4891178614522176, "total": 0.5477127057071286, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207254544, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 70, "path": "d87/a78/d87a78ec32678473762aebb21acac182b28dd9dc/f03ec6ba87add363b18d0fff9c03213bcafa3753/"}}, {"TotalQuality": {"FFQuality": 1.1354999999999948}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_large.xtc"]], "TPR": [["CHOL4_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [63, 65]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 57600}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024POPC_128CHOL_57600SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_large.cpt"]], "LOG": null, "TOP": [["CHOL4_large.top"]], "GRO": [["CHOL4_large.gro"]], "TRAJECTORY_SIZE": 1194524540, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 319488, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 426, "path": "c17/59d/c1759dd2351b303be2f9acde5b8e9dcd7eaf22b1/9e4948f45157c1c4efd364b200f56b244d29e012/"}}, {"TotalQuality": {"FFQuality": 1.1354999999999948}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_medium.xtc"]], "TPR": [["CHOL4_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [15, 17]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 14400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256POPC_32CHOL_14400SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_medium.cpt"]], "LOG": null, "TOP": [["CHOL4_medium.top"]], "GRO": [["CHOL4_medium.gro"]], "TRAJECTORY_SIZE": 294067972, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 79872, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 119, "path": "954/9cc/9549cc0d99530a33f0198dc6478b25fd33e67353/2f29dd26de3bf65ccb9a8785141dd44e5eb7c660/"}}, {"TotalQuality": {"FFQuality": 1.1729999999999963}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_313_large.xtc"]], "TPR": [["DOPC_313_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DOPC_51200SOL_313K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_313_large.cpt"]], "LOG": null, "TOP": [["DOPC_large.top"]], "GRO": [["DOPC_313_large.gro"]], "TRAJECTORY_SIZE": 1103752332, "TRJLENGTH": 1001000.0, "TEMPERATURE": 313.15, "NUMBER_OF_ATOMS": 294912, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 504, "path": "bda/dad/bdadad9052cdba579a5d20ad8ca47e47438e3ea0/87fcf2dac21c99fc7af3a31e9fa111d0890b3d61/"}}, {"TotalQuality": {"FFQuality": 1.1729999999999963}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_313_medium.xtc"]], "TPR": [["DOPC_313_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DOPC_12800SOL_313K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_313_medium.cpt"]], "LOG": null, "TOP": [["DOPC_medium.top"]], "GRO": [["DOPC_313_medium.gro"]], "TRAJECTORY_SIZE": 271789616, "TRJLENGTH": 1001000.0, "TEMPERATURE": 313.15, "NUMBER_OF_ATOMS": 73728, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 598, "path": "5f5/a7d/5f5a7de2397ac23ec9394001c118a71837f2fe57/d65f3b39967303df2c9df3f45cd3b591d9140b48/"}}, {"POPC": {"sn-1": 0.26540403605200147, "sn-2": 0.11675622323781035, "headgroup": 0.0647363069749163, "total": 0.14896552208824268}, "CHOL": {"headgroup": NaN, "tail": 0.17393219317717298, "total": 0.17393219317717298}, "TotalQuality": {"headgroup": 0.016184076743729073, "tails": 0.09125308070551971, "total": 0.08072442881635392, "FFQuality": 1.185799999999998}, "system": {"DOI": "10.5281/zenodo.4537794", "SOFTWARE": "gromacs", "TRJ": [["prod.xtc"]], "TPR": [["prod.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_POPC", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 20480}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "256POPC_256CHOL_20480SOL_303K_Berger", "SOFTWARE_VERSION": "Gpu-version 2020.1", "FF": "Berger", "FF_SOURCE": "https://zenodo.org/record/13285", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 36993890772, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 82176, "DATEOFRUNNING": "17/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 59, "path": "47b/bc6/47bbc6850bfeb294257b895017d8121a3db43510/1f6f2676b102f0c972acc567b952f3189582cdab/"}}, {"TotalQuality": {"FFQuality": 1.197999999999999}, "system": {"DOI": "10.5281/zenodo.13287", "SOFTWARE": "gromacs", "TRJ": [["mdnew.xtc"]], "TPR": [["mdnew.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "M\u00e4\u00e4tt\u00e4, Jukka", "SYSTEM": "128DPPC_3840SOL_323K", "SOFTWARE_VERSION": "4.6.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["sample.top"]], "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCslipid.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 3840}}, "TRAJECTORY_SIZE": 310823492, "TRJLENGTH": 150050.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 28160, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 463, "path": "483/c12/483c128ed18bf2038ea06f46aa4087d174bd7ec5/b974806c63403e6b666cfc8b0fbc2fc71bc1291f/"}}, {"POPS": {"sn-1": 0.06913956248435528, "sn-2": 0.10447266932006419, "headgroup": 0.22475135745320085, "total": 0.13278786308587345}, "TotalQuality": {"headgroup": 0.22475135745320085, "tails": 0.08680611590220974, "total": 0.13278786308587345, "FFQuality": 1.1999999999999984}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 164953508, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 367, "path": "1e2/cdc/1e2cdc704d134725e6123404faccf98a7019ff0a/48fd79496a57492cc2d7b7346e3160cae424e7b4/"}}, {"TotalQuality": {"FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Melcr, Josef", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.15, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["step7_11.cpt"]], "TRJLENGTH": 60010.0, "TRAJECTORY_SIZE": 714047336, "SOFTWARE_VERSION": "5.1.2", "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 150, "DOI": "10.5281/zenodo.153944", "DATEOFRUNNING": "01/10/2021", "TPR": [["step7_11.tpr"]], "TRJ": [["step7_11_150-200ns.xtc"]], "LOG": [["step7_11.log"]], "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 563, "path": "cf4/038/cf4038c468bcdc08de31d430c456422fe5e7e0bc/6677606cb33c86fe79b9b9ba19e481f2d5388e1c/"}}, {"POPC": {"sn-1": 0.354144040309995, "sn-2": 0.47933283528381715, "headgroup": 0.6473793753840387, "total": 0.4936187503259503}, "TotalQuality": {"headgroup": 0.6473793753840387, "tails": 0.4167384377969061, "total": 0.4936187503259503, "FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72POPC_2239SOL_303K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 16365, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2239, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 303543904, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 144, "path": "7cf/9df/7cf9df0cc6fe319d93e3f5635b2c6b517513cbf5/b1e8bdfc572caaf640f503bff2726ed0a1a793a3/"}}, {"TotalQuality": {"FFQuality": 1.2355000000000005}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_small.xtc"]], "TPR": [["CHOL4_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3600}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_8CHOL_3600SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_small.cpt"]], "LOG": null, "TOP": [["CHOL4_small.top"]], "GRO": [["CHOL4_small.gro"]], "TRAJECTORY_SIZE": 72460932, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 19968, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 109, "path": "184/43f/18443f90b28f87979d175f3da976d22153bfa22d/2e1eb3e3eca27e99b3de593698a31676c467e38d/"}}, {"POPC": {"sn-1": 0.34568601432542073, "sn-2": 0.39620797607857694, "headgroup": 0.6771446588856886, "total": 0.4730128830965621}, "TotalQuality": {"headgroup": 0.6771446588856886, "tails": 0.3709469952019988, "total": 0.4730128830965621, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.6336691", "SOFTWARE": "gromacs", "TRJ": [["centered-40-500ns.xtc"]], "TPR": [["production.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8880SOL_300K", "SOFTWARE_VERSION": 2019.5, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": null, "TRAJECTORY_SIZE": 9042621000, "TRJLENGTH": 460010.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53440, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 164, "path": "ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/"}}, {"POPC": {"sn-1": 0.3588002135981069, "sn-2": 0.40177512197730364, "headgroup": 0.6715931270216368, "total": 0.47738948753234905}, "TotalQuality": {"headgroup": 0.6715931270216368, "tails": 0.3802876677877053, "total": 0.47738948753234905, "FFQuality": 1.2550000000000006}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T300K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 63605, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9767, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["md_dt100_OK_centered.xtc"]], "TIMELEFTOUT": 50, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.1306800", "TRAJECTORY_SIZE": 702797300, "TPR": [["md.tpr"]], "POT": "K", "TEMPERATURE": 300.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 300100.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 558, "path": "a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/"}}, {"POPC": {"sn-1": 0.3311453779884296, "sn-2": 0.3557914742432265, "headgroup": 0.6571367795052931, "total": 0.44802454391231644}, "TotalQuality": {"headgroup": 0.6571367795052931, "tails": 0.34346842611582806, "total": 0.44802454391231644, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_m.xtc"]], "TPR": [["POPC_m.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_M", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_m.cpt"]], "LOG": null, "TOP": [["POPC_m.top"]], "TRAJECTORY_SIZE": 267767848, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 710, "path": "fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/"}}, {"POPC": {"sn-1": 0.37040273101027243, "sn-2": 0.3824518158975262, "headgroup": 0.6666608918231535, "total": 0.47317181291031735}, "TotalQuality": {"headgroup": 0.6666608918231535, "tails": 0.3764272734538993, "total": 0.47317181291031735, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_l.xtc"]], "TPR": [["POPC_l.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_L", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_l.cpt"]], "LOG": null, "TOP": [["POPC_l.top"]], "TRAJECTORY_SIZE": 1087448640, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 701, "path": "289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/"}}, {"TotalQuality": {"FFQuality": 1.2729999999999964}, "system": {"AUTHORS_CONTACT": "Ollila", "FF_DATE": null, "SYSTEM": "200POPC_9000SOL_313K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 313.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 53800, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [100, 100], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9000, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 20, "CPT": [["run.cpt"]], "TRJLENGTH": 200010.0, "TRAJECTORY_SIZE": 3979765856, "SOFTWARE_VERSION": 5, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4040423", "DATEOFRUNNING": "01/10/2021", "TPR": [["run.tpr"]], "TRJ": [["run.xtc"]], "LOG": [["run.log"]], "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 512, "path": "007/ed1/007ed172073ee268b07f29ecd413eb9de13a3d47/895cd634e9106b949e0c15cd8873592748b66fed/"}}, {"TotalQuality": {"FFQuality": 1.2729999999999964}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_313_small.xtc"]], "TPR": [["DOPC_313_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DOPC_3200SOL_313K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_313_small.cpt"]], "LOG": null, "TOP": [["DOPC_small.top"]], "GRO": [["DOPC_313_small.gro"]], "TRAJECTORY_SIZE": 66994100, "TRJLENGTH": 1001000.0, "TEMPERATURE": 313.15, "NUMBER_OF_ATOMS": 18432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 396, "path": "89b/b82/89bb82ff4c5bcbb37f09acfdc4eb3f5d42e1b5da/4079b7a4deb02e8f7571a6769aa2c23296e0f117/"}}, {"POPC": {"sn-1": 0.16841229052615952, "sn-2": 0.23727839387497643, "headgroup": 0.0667080378266546, "total": 0.15746624074259685}, "CHOL": {"headgroup": NaN, "tail": 0.1705058193671692, "total": 0.1705058193671692}, "TotalQuality": {"headgroup": 0.01667700945666365, "tails": 0.0933377903919343, "total": 0.08199301502744151, "FFQuality": 1.285799999999998}, "system": {"DOI": "10.5281/zenodo.4643862", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10314}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "64CHOL_64POPC_10314SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "TRAJECTORY_SIZE": 4336587144, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 36126, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "ID": 299, "path": "f62/739/f627391cd6cddf82078a7a12c4cd22767535b6fe/d9c93bb0ae93ede37c230593a348691012519efc/"}}, {"POPE": {"sn-1": 0.5214772413154765, "sn-2": 0.2718539882856447, "headgroup": 0.5386091935287269, "total": 0.4439801410432827}, "TotalQuality": {"headgroup": 0.5386091935287269, "tails": 0.3966656148005606, "total": 0.4439801410432827, "FFQuality": 1.2999999999999985}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPE_310K", "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 35280, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"SOL": {"NAME": "TIP3", "COUNT": 5760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [72, 72], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 50, "TRJLENGTH": 500100.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.2641987", "TRAJECTORY_SIZE": 654088256, "TPR": [["POPE_C36_310K.tpr"]], "TRJ": [["POPE_C36_310K.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 430, "path": "2d4/61b/2d461bc9d828af155146162ef42438974e4cbeaf/c8ce4cc36ef6ec7a085cf011176a92d9d746a792/"}}, {"POPC": {"sn-1": 0.24341776874064247, "sn-2": 0.23465337167695463, "headgroup": 0.6569607038906903, "total": 0.37834394810276245}, "TotalQuality": {"headgroup": 0.6569607038906903, "tails": 0.23903557020879856, "total": 0.37834394810276245, "FFQuality": 1.322000000000001}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_0CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14066", "TRAJECTORY_SIZE": 902127456, "TPR": [["POPC_0CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 150700.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 612, "path": "edf/8a8/edf8a82ed02a87f84c14b740c90dfa718d3f7f8b/1048c4444299bb5adb360e7e17df2b616ab7a4fc/"}}, {"TotalQuality": {"FFQuality": 1.3359999999999983}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_323_medium.xtc"]], "TPR": [["DOPC_323_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DOPC_12800SOL_323K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_323_medium.cpt"]], "LOG": null, "TOP": [["DOPC_medium.top"]], "GRO": [["DOPC_323_medium.gro"]], "TRAJECTORY_SIZE": 271787648, "TRJLENGTH": 1001000.0, "TEMPERATURE": 323.15, "NUMBER_OF_ATOMS": 73728, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/12"}, "ID": 325, "path": "bde/036/bde036f1f732e8a257ce442f950948d34dd9497a/60ca3ae5ec8ac67a49f3bcba6cc37d12409489a0/"}}, {"TotalQuality": {"FFQuality": 1.3359999999999983}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_323_large.xtc"]], "TPR": [["DOPC_323_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DOPC_51200SOL_323K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_323_large.cpt"]], "LOG": null, "TOP": [["DOPC_large.top"]], "GRO": [["DOPC_323_large.gro"]], "TRAJECTORY_SIZE": 1103747084, "TRJLENGTH": 1001000.0, "TEMPERATURE": 323.15, "NUMBER_OF_ATOMS": 294912, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/12"}, "ID": 104, "path": "c3a/32e/c3a32e93b4713c8064ab4c5a998e56194927e0b1/30503ef30485f19bc2465c1245a1cf26de892fe5/"}}, {"POPC": {"sn-1": 0.07122484359997218, "sn-2": 0.4332085565518668, "headgroup": 0.0704831057642904, "total": 0.19163883530537648}, "TotalQuality": {"headgroup": 0.0704831057642904, "tails": 0.2522167000759195, "total": 0.19163883530537648, "FFQuality": 1.3550000000000006}, "system": {"DOI": "10.5281/zenodo.5997385", "SOFTWARE": "gromacs", "TRJ": [["run_150-500ns.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 150, "TIMELEFTOUT": 250, "UNITEDATOM_DICT": {"POPC": "GROMOSCKP_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgromos-ckp.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "SYSTEM": "POPC_298", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": "Lipidbook", "FF_DATE": "February 2022", "CPT": [["run.cpt"]], "TOP": [["topol.top"]], "GRO": [["run.gro"]], "TRAJECTORY_SIZE": 13249485536, "TRJLENGTH": 350010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "08/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 202, "path": "e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/"}}, {"TotalQuality": {"FFQuality": 1.4257999999999966}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_large.xtc"]], "TPR": [["CHOL8_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 64000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024POPC_256CHOL_64000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_large.cpt"]], "LOG": null, "TOP": [["CHOL8_large.top"]], "GRO": [["CHOL8_large.gro"]], "TRAJECTORY_SIZE": 1301605336, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 348160, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 88, "path": "c49/f73/c49f7373e5f014e7249177961c883f238e0ff95e/76053cce890ea85324bb74b299f63432f91f531b/"}}, {"POPC": {"sn-1": 0.1756466294371818, "sn-2": 0.37789399175205995, "headgroup": 0.6470851384243459, "total": 0.40020858653786257}, "TotalQuality": {"headgroup": 0.27867631449720365, "tails": 0.11919502634006622, "total": 0.1723554557257787, "FFQuality": 1.4290000000000025}, "system": {"DOI": "10.5281/zenodo.3871004", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [49, 35]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "84POPC_44CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 194760568, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 26416, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 421, "path": "d56/af7/d56af76f2bc3c77ecb6b255dd1e6e4a304621a22/98cde4f05842054793d2430b174329e176982042/"}}, {"TotalQuality": {"FFQuality": 1.4359999999999984}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_323_small.xtc"]], "TPR": [["DOPC_323_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DOPC_3200SOL_323K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_323_small.cpt"]], "LOG": null, "TOP": [["DOPC_small.top"]], "GRO": [["DOPC_323_small.gro"]], "TRAJECTORY_SIZE": 66993576, "TRJLENGTH": 1001000.0, "TEMPERATURE": 323.15, "NUMBER_OF_ATOMS": 18432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/12"}, "ID": 547, "path": "a71/1f1/a711f1339b988a9e4268e6f598879fa581a51302/88f921d19a94ca3af98fe79d5079af15161350fc/"}}, {"POPC": {"sn-1": 0.3396737258905165, "sn-2": 0.33606884089431954, "headgroup": 0.6536421784502424, "total": 0.4431282484116928}, "TotalQuality": {"headgroup": 0.6536421784502424, "tails": 0.337871283392418, "total": 0.4431282484116928, "FFQuality": 1.4550000000000007}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_s.xtc"]], "TPR": [["POPC_s.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_S", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_s.cpt"]], "LOG": null, "TOP": [["POPC_s.top"]], "TRAJECTORY_SIZE": 66612348, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 678, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/"}}, {"TotalQuality": {"FFQuality": 1.4979999999999993}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector; Javanainen, Matti; Rissanen, Sami; Lolicato, Fabio", "FF_DATE": null, "SYSTEM": "512DPPC_20480SOL_325K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 325.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 128000, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [256, 256], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20480, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["DPPC_512_325K_md.cpt"]], "TRJLENGTH": 400000.0, "TRAJECTORY_SIZE": 1914769252, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36", "TOP": [["DPPC_512_325K_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.16254", "DATEOFRUNNING": "05/10/2021", "TPR": [["DPPC_512_325K_md.tpr"]], "TRJ": [["DPPC_512_325K_md_part0.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 87, "path": "174/c74/174c746e212577c63e6df6c6910b2e9a1d587241/6fb923ea75663dbeea13c0fa79015ae11dea9157/"}}, {"TotalQuality": {"FFQuality": 1.5020000000000033}, "system": {"DOI": "10.5281/zenodo.13934", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 30, "UNITEDATOM_DICT": {"DPPC": "Berger_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCberger.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "M\u00e4\u00e4tt\u00e4, Jukka", "SYSTEM": "72DPPC_2880SOL_323K_Berger", "SOFTWARE_VERSION": "4.6.6", "FF": "Berger-DPPC-98", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["md.gro"]], "TRAJECTORY_SIZE": 266441020, "TRJLENGTH": 60010.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 12240, "DATEOFRUNNING": "24/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 41, "path": "9ea/934/9ea93440f105cf86e2d9ce7c85339087d7080c7a/ad13ec526b21e9ce764d38d6279b1e535a61e55f/"}}, {"TotalQuality": {"FFQuality": 1.5257999999999967}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC20%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30056, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [12, 12], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [50, 50], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4960, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_20CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14067", "TRAJECTORY_SIZE": 1106631508, "TPR": [["POPC_20CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 610, "path": "6e8/031/6e803117ac69d06705e1f024f63ae7e324a0677b/788e5d78db0bd8aafdf3f1d1c0acc33cd7ad0a71/"}}, {"TotalQuality": {"FFQuality": 1.5257999999999967}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_medium.xtc"]], "TPR": [["CHOL8_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 16000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256POPC_64CHOL_16000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_medium.cpt"]], "LOG": null, "TOP": [["CHOL8_medium.top"]], "GRO": [["CHOL8_medium.gro"]], "TRAJECTORY_SIZE": 320362988, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 87040, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 72, "path": "c70/966/c70966a89d7579487035167bda3096a9ec0ba25f/a792ffbee10c8683ef44830a943d35139d1add6d/"}}, {"TotalQuality": {"FFQuality": 1.5257999999999967}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_small.xtc"]], "TPR": [["CHOL8_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [8, 8]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_16CHOL_4000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_small.cpt"]], "LOG": null, "TOP": [["CHOL8_small.top"]], "GRO": [["CHOL8_small.gro"]], "TRAJECTORY_SIZE": 78918180, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 21760, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 525, "path": "618/168/6181681b59d71d00209c1e86fbb17a78ec0888dc/4864b319f81a2778a8068d475ad2dbf9687c2d27/"}}, {"TotalQuality": {"FFQuality": 1.5338999999999965}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_large.xtc"]], "TPR": [["CHOL20_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 83200}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [320, 320]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL38_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_large.cpt"]], "LOG": null, "TOP": [["CHOL20_large.top"]], "TRAJECTORY_SIZE": 1622189524, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 434176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 673, "path": "de2/a6c/de2a6c0a44b6ea3f66d48cd2c3a2078bef40e522/ba62d9fd00947450d5f4d4ff18e126f1c5f004d2/"}}, {"TotalQuality": {"FFQuality": 1.5338999999999965}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_medium.xtc"]], "TPR": [["CHOL20_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 20800}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [80, 80]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL38_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_medium.cpt"]], "LOG": null, "TOP": [["CHOL20_medium.top"]], "TRAJECTORY_SIZE": 399074308, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 108544, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 694, "path": "510/12c/51012c474bca21c273cf9f98a616e17fdd5d6a70/a782edd245a4182888ec0357eac37570fd7f1a4a/"}}, {"POPC": {"sn-1": 0.3173388942102483, "sn-2": 0.36283387828051594, "headgroup": 0.5815537830805559, "total": 0.4205755185237734}, "TotalQuality": {"headgroup": 0.5815537830805559, "tails": 0.3400863862453821, "total": 0.4205755185237734, "FFQuality": 1.5550000000000008}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_3200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "GRO": [["CHOL0_small.gro"]], "TRAJECTORY_SIZE": 31058232, "TRJLENGTH": 471000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 546, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/"}}, {"POPE": {"sn-1": 0.12493798795384692, "sn-2": 0.3522156361006782, "headgroup": 0.08503075007637345, "total": 0.18739479137696616}, "TotalQuality": {"headgroup": 0.08503075007637345, "tails": 0.23857681202726255, "total": 0.18739479137696616, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.4424292", "SOFTWARE": "gromacs", "TRJ": [["md_400_500.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "PE", "MAPPING": "mappingPOPElipid17.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "PE\u00d3N, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2020.1, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 25700881840, "TRJLENGTH": 100002.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 195, "path": "b58/0d1/b580d13983ed1b38cf975bc3f129c58bf05efd5a/244f4bc5e15f39de659fa2b13e30cd833084af44/"}}, {"POPS": {"sn-1": 0.08354137554794926, "sn-2": 0.05691879776264358, "headgroup": 0.16586168603605084, "total": 0.10210728644888123}, "TotalQuality": {"headgroup": 0.16586168603605084, "tails": 0.07023008665529643, "total": 0.10210728644888123, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221942672, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 26, "path": "371/d53/371d534a1bb41fd81e137717e473e6916c9bbf70/7c24007a3d9cbe605a31999850e929ebfaf530f7/"}}, {"POPC": {"sn-1": 0.32788269478669696, "sn-2": 0.2502291912416723, "headgroup": 0.5093404997167301, "total": 0.36248412858169976}, "TotalQuality": {"headgroup": 0.5093404997167301, "tails": 0.28905594301418464, "total": 0.36248412858169976, "FFQuality": 1.6220000000000012}, "system": {"AUTHORS_CONTACT": "Ollila O. H. Samuli and Miettinen, Markus", "FF_DATE": null, "SYSTEM": "72POPC_2242SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 16374, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2242, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 20005.0, "TRAJECTORY_SIZE": 1572777096, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["popc.top"]], "PREEQTIME": 10, "DOI": "10.5281/zenodo.13944", "DATEOFRUNNING": "01/10/2021", "TPR": [["popcRUN2.tpr"]], "TRJ": [["popcRUN2-3.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "WARNINGS": {"PBC": "z-jumps"}, "ID": 533, "path": "54b/650/54b6503812c7cd81137b04d302569bcd08aca03b/b56c1f05e72a73558cf1a7ac399a8420648399be/"}}, {"TotalQuality": {"FFQuality": 1.6338999999999966}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_large.xtc"]], "TPR": [["CHOL20_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 83200}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [320, 320]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL38_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_large.cpt"]], "LOG": null, "TOP": [["CHOL20_large.top"]], "TRAJECTORY_SIZE": 1634024844, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 434176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 670, "path": "dae/6ba/dae6bab0cffae15f50bb7f464260f27aeba72062/01781911d39fc463302c15129a24334c57676936/"}}, {"TotalQuality": {"FFQuality": 1.6338999999999966}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_medium.xtc"]], "TPR": [["CHOL20_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 20800}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [80, 80]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL38_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_medium.cpt"]], "LOG": null, "TOP": [["CHOL20_medium.top"]], "TRAJECTORY_SIZE": 403249016, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 108544, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 668, "path": "6d5/0e1/6d50e1333843d35d30bc8201a934539cae595d72/e5f6be84c833130b90c70d7fc612d0f85fcd8243/"}}, {"TotalQuality": {"FFQuality": 1.6979999999999995}, "system": {"AUTHORS_CONTACT": "Ollila Samuli and Miettinen Markus", "FF_DATE": null, "SYSTEM": "72DPPC_2189SOL_323K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 323.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 15927, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": null, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [36, 36], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2189, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 25005.0, "TRAJECTORY_SIZE": 1912222368, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["dppc_c36.top"]], "PREEQTIME": 5, "DOI": "10.5281/zenodo.15549", "DATEOFRUNNING": "01/10/2021", "TPR": [["dppcRUN2.tpr"]], "TRJ": [["dppcRUN5-30ns.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 319, "path": "95c/736/95c7369066c86ec65669e86bf250814c3bdb6033/0f4d4825670af2e814557030787f14a3f376d6ea/"}}, {"TotalQuality": {"FFQuality": 1.6979999999999995}, "system": {"DOI": "10.5281/zenodo.15550", "SOFTWARE": "gromacs", "TRJ": [["dppcRUN.trr"]], "TPR": [["dppcRUN.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"DPPC": {"NAME": "DPP", "MAPPING": "mappingDPPCGAFFlipid.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2197}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila Samuli; Retegan, Marius", "SYSTEM": "72DPPC_2197SOL_323K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["dppc.top"]], "TRAJECTORY_SIZE": 1915102944, "TRJLENGTH": 50010.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 15951, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 390, "path": "a3a/0de/a3a0ded0add42922c7cc7053c0ce04a1393babf8/29b917ed78df2dd6b117b3036c2c481e952185c9/"}}, {"TotalQuality": {"FFQuality": 1.6979999999999995}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72DPPC_2188SOL_325K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 325.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 15924, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [36, 36], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2188, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["DPPC_72_325K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 294825836, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["DPPC_72_325K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["DPPC_72_325K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["DPPC_72_325K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 199, "path": "8b4/def/8b4defac09883665a8c2e32302d5080664fc77aa/f0b754bfeb545d99e3d319216c6894adbf27fee2/"}}, {"TotalQuality": {"FFQuality": 1.6979999999999995}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72DPPC_2880SOL_325K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 325.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 18000, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [36, 36], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2880, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["DPPC_72_325K_rmcomm_leaflets_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 332189196, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["DPPC_72_325K_rmcomm_leaflets_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["DPPC_72_325K_rmcomm_leaflets_md.tpr"]], "TRJ": [["DPPC_72_325K_rmcomm_leaflets_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 171, "path": "116/9a0/1169a0f959c9caac1671425c8ae4cd6e255dc49f/e0dbaa355f6b5faeeef73dd79514eb8364492a88/"}}, {"POPE": {"sn-1": 0.14102640501680838, "sn-2": 0.07061046879003945, "headgroup": 0.529731082390685, "total": 0.24712265206584427}, "TotalQuality": {"headgroup": 0.529731082390685, "tails": 0.10581843690342391, "total": 0.24712265206584427, "FFQuality": 1.6999999999999988}, "system": {"AUTHORS_CONTACT": "ANTONIO PEON", "FF_DATE": null, "SYSTEM": "500POPE_25000SOL_310K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 310.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 137500, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"SOL": {"NAME": "SOL", "COUNT": 25000, "MAPPING": "mappingTIP3Pwater.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [250, 250], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100010.0, "TRAJECTORY_SIZE": 5088535084, "SOFTWARE_VERSION": 2018.3, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 400, "DOI": "10.5281/zenodo.3237461", "DATEOFRUNNING": "04/10/2021", "TPR": [["md_0.tpr"]], "TRJ": [["total_4_500.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 67, "path": "b7a/4c6/b7a4c62a0f6112eb07c99e3fe912bd5e55e1dca2/5e824ebda9f3c3341685c5aa5a3ff3ad7ead34f5/"}}, {"POPS": {"sn-1": 0.05666022502601603, "sn-2": 0.08125340425145425, "headgroup": 0.26179165121537296, "total": 0.13323509349761442}, "TotalQuality": {"headgroup": 0.26179165121537296, "tails": 0.06895681463873514, "total": 0.13323509349761442, "FFQuality": 1.6999999999999988}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221970700, "TPR": [["for-md-CHARMM36_POPS_298K_v2.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 5, "path": "1b2/6e6/1b26e6c750b4f39c37770422cd4d3c40240cf111/995bc873b811ca09c916b47784fa33bb9d793732/"}}, {"TotalQuality": {"FFQuality": 1.7338999999999993}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_small.xtc"]], "TPR": [["CHOL20_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 5200}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [20, 20]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL38_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_small.cpt"]], "LOG": null, "TOP": [["CHOL20_small.top"]], "TRAJECTORY_SIZE": 99090964, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 27136, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 688, "path": "f32/81d/f3281d1071b0644075df0156d7233bd1109e99dd/8788d2e0768fe7e7e9784d3990494716071c627c/"}}, {"TotalQuality": {"FFQuality": 1.7338999999999993}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_small.xtc"]], "TPR": [["CHOL20_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 5200}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [20, 20]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL38_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_small.cpt"]], "LOG": null, "TOP": [["CHOL20_small.top"]], "TRAJECTORY_SIZE": 99831404, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 27136, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 661, "path": "856/6fe/8566fe9ecc32415f1f3fe1b3ce8b4ef4f9b19a67/e022e9e0356a441dfd862555f70f576fdf640c8b/"}}, {"TotalQuality": {"FFQuality": 1.7517000000000005}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_medium.xtc"]], "TPR": [["CHOL28_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 24000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [112, 112]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL47_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_medium.cpt"]], "LOG": null, "TOP": [["CHOL28_medium.top"]], "TRAJECTORY_SIZE": 460270756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 122880, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 712, "path": "43e/a38/43ea38445266fcf9cca6cacb2331a09efcd123e0/0c14671bb338f2f09e32ccd0d375e0583d6db73f/"}}, {"TotalQuality": {"FFQuality": 1.7517000000000005}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_small.xtc"]], "TPR": [["CHOL28_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 6000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [28, 28]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL47_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_small.cpt"]], "LOG": null, "TOP": [["CHOL28_small.top"]], "TRAJECTORY_SIZE": 113938668, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 30720, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 703, "path": "16c/24c/16c24c4c4afed59906a86d25720a8ca356278d2b/9def6374b2138ea6bf9165f9366ceea12cc98569/"}}, {"TotalQuality": {"FFQuality": 1.7517000000000005}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_large.xtc"]], "TPR": [["CHOL28_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 96000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [448, 448]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL47_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_large.cpt"]], "LOG": null, "TOP": [["CHOL28_large.top"]], "TRAJECTORY_SIZE": 1865169244, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 491520, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 682, "path": "9f8/6db/9f86db3af0f6d4f1bf7a96bb0d47f13d2ba24fe4/e64562e0bc9611297bfabf7aef34df897d72e5c9/"}}, {"POPC": {"sn-1": 0.7261071037843635, "sn-2": 0.4482255644523896, "headgroup": 0.5907176459190115, "total": 0.5883501047185883}, "TotalQuality": {"headgroup": 0.5907176459190115, "tails": 0.5871663341183766, "total": 0.5883501047185883, "FFQuality": 1.755000000000001}, "system": {"DOI": "10.5281/zenodo.8299506", "SOFTWARE": "gromacs", "TRJ": [["PurePOPC_md.xtc"]], "TPR": [["PurePOPC_md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Frankel, Patrick", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 4708052932, "TRJLENGTH": 200005.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "01/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 761, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/"}}, {"TotalQuality": {"FFQuality": 1.7979999999999996}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72DPPC_2880SOL_325K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 325.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 18000, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [36, 36], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2880, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["DPPC_72_325K_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 332180872, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36", "TOP": [["DPPC_72_325K_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["DPPC_72_325K_md.tpr"]], "TRJ": [["DPPC_72_325K_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 438, "path": "1a0/b6e/1a0b6e4b7e964cb51a2166ffdec28a9628a66213/4cc5c88c00d71f3431d40ab68d66e10039b03155/"}}, {"POPS": {"sn-1": 0.07395889460496466, "sn-2": 0.07603625842040004, "headgroup": 0.1901771941469178, "total": 0.11339078239076084}, "TotalQuality": {"headgroup": 0.1901771941469178, "tails": 0.07499757651268235, "total": 0.11339078239076084, "FFQuality": 1.799999999999996}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221997532, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 292, "path": "310/972/310972e588b9d3b8bb3049c5a4ee1977889c6559/a4d8e0ad017d67cfb566b576d573778c671c4cba/"}}, {"SM16": {"sn-1": 0.34122348267956315, "sn-2": NaN, "headgroup": NaN, "total": 0.34122348267956315}, "TotalQuality": {"headgroup": 0, "tails": 0.17061174133978158, "total": 0.34122348267956315, "FFQuality": 1.9999999999999962}, "system": {"DOI": "10.5281/zenodo.8338253", "SOFTWARE": "NAMD", "TRJ": [["traj_center.dcd"]], "PDB": [["struct.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 328.15, "COMPOSITION": {"SM16": {"NAME": "PSM", "MAPPING": "mappingSM16charmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": "Doktorova et al. 2020 J. Phys. Chem. B. article (DOI 10.1021/acs.jpcb.0c03389)", "AUTHORS_CONTACT": "Milka Doktorova", "SYSTEM": "PSM NAMD", "SOFTWARE_VERSION": null, "FF": "Charmm36", "FF_SOURCE": null, "FF_DATE": null, "TOP": null, "TRAJECTORY_SIZE": 3694041396, "TRJLENGTH": 287.16934554, "NUMBER_OF_ATOMS": 52400, "DATEOFRUNNING": "13/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 765, "EXPERIMENT": {"ORDERPARAMETER": {"SM16": {"10.1021/acs.jpcb.0c03389": "10.1021/acs.jpcb.0c03389/3"}}, "FORMFACTOR": "10.1021/acs.jpcb.0c03389/2"}, "path": "68d/39e/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/"}}, {"POPE": {"sn-1": 0.19055807920748685, "sn-2": 0.11832762516093763, "headgroup": 0.3723912361232323, "total": 0.22709231349721892}, "TotalQuality": {"headgroup": 0.3723912361232323, "tails": 0.15444285218421225, "total": 0.22709231349721892, "FFQuality": 2.0000000000000018}, "system": {"DOI": "10.5281/zenodo.8435138", "TRJ": [["SMALLG_pope-md313rfz-20ps.trr"]], "TPR": [["pope-md313rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5760}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "POPE(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["SMALLG_pope-md313rfz.cpt"]], "LOG": [["SMALLG_pope-md313rfz.log"]], "TOP": [["POPE.top"]], "TRAJECTORY_SIZE": 21689266080, "TRJLENGTH": 512240.0, "NUMBER_OF_ATOMS": 35280, "DATEOFRUNNING": "17/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 790, "path": "aef/442/aef4429d5c23dd3d6aea0683a552c7d8cbc787df/03c4667949377aca6116c541ee3a7a26c367d8eb/"}}, {"TotalQuality": {"FFQuality": 2.033899999999997}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_small.xtc"]], "TPR": [["CHOL20_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5200}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [20, 20]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL38_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_small.cpt"]], "LOG": null, "TOP": [["CHOL20_small.top"]], "TRAJECTORY_SIZE": 99844408, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 27136, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 716, "path": "568/efe/568efe83b7ac0fa45bd7b3cd683f43b571d13115/b766113b1bec2f3668be2c82812c23164c42eeea/"}}, {"TotalQuality": {"FFQuality": 2.033899999999997}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_large.xtc"]], "TPR": [["CHOL20_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 83200}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [320, 320]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL38_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_large.cpt"]], "LOG": null, "TOP": [["CHOL20_large.top"]], "TRAJECTORY_SIZE": 1634081760, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 434176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 698, "path": "af2/1da/af21da6438fb2e1305dec6ef0a69e6148f11edfd/fdcab103936e99ce9736c2edca9650d783f466bc/"}}, {"TotalQuality": {"FFQuality": 2.033899999999997}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_medium.xtc"]], "TPR": [["CHOL20_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 20800}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [80, 80]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL38_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_medium.cpt"]], "LOG": null, "TOP": [["CHOL20_medium.top"]], "TRAJECTORY_SIZE": 403263524, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 108544, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 679, "path": "235/4e2/2354e21ebaf1a3c1a91bbc39a81bb855a65156a2/5cf395674b97e6840d5f82366b39c1c2910a3e98/"}}, {"TotalQuality": {"FFQuality": 2.0517000000000007}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_medium.xtc"]], "TPR": [["CHOL28_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 24000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [112, 112]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL47_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_medium.cpt"]], "LOG": null, "TOP": [["CHOL28_medium.top"]], "TRAJECTORY_SIZE": 460241260, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 122880, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 699, "path": "b23/d28/b23d28fa4a500716f0af641a7b274ed74c0ed4af/e04e3b99e8e7fbce0a119c88df424c02eb6f2874/"}}, {"TotalQuality": {"FFQuality": 2.0517000000000007}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_large.xtc"]], "TPR": [["CHOL28_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 96000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [448, 448]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL47_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_large.cpt"]], "LOG": null, "TOP": [["CHOL28_large.top"]], "TRAJECTORY_SIZE": 1865067540, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 491520, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 671, "path": "ddb/6f6/ddb6f616802ccd84f18b979b61503f8361c1fb4b/8af44af412b5e63f797a8a9039eed3cea5a5936d/"}}, {"TotalQuality": {"FFQuality": 2.0517000000000007}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_small.xtc"]], "TPR": [["CHOL28_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [28, 28]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL47_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_small.cpt"]], "LOG": null, "TOP": [["CHOL28_small.top"]], "TRAJECTORY_SIZE": 113941384, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 30720, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 704, "path": "8a3/b23/8a3b239ccdf049fa51ffef3b436541da170b0b29/9ddacfe8666c6c43d77985ec2dcf5fd6d49dd452/"}}, {"POPC": {"sn-1": 0.6679042147478569, "sn-2": 0.4890189915313359, "headgroup": 0.5948170708760725, "total": 0.5839134257184218}, "TotalQuality": {"headgroup": 0.5948170708760725, "tails": 0.5784616031395964, "total": 0.5839134257184218, "FFQuality": 2.0550000000000015}, "system": {"DOI": "10.5281/zenodo.8411425", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Patrick Frankel", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 2354061808, "TRJLENGTH": 200010.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 792, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/"}}, {"POPS": {"sn-1": 0.005095041411063241, "sn-2": 0.04107933019433745, "headgroup": 0.0799494710858851, "total": 0.042041280897095266}, "TotalQuality": {"headgroup": 0.0799494710858851, "tails": 0.023087185802700347, "total": 0.042041280897095266, "FFQuality": 2.099999999999999}, "system": {"DOI": "10.5281/zenodo.1487761", "SOFTWARE": "gromacs", "TRJ": [["lipid17_pure-POPS_298K.xtc"]], "TPR": [["lipid17_pure-POPS_298K.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and Dang ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["lipid17_pure-POPS_298K.top"]], "GRO": [["lipid17_pure-POPS_298K.gro"]], "TRAJECTORY_SIZE": 3652498440, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 483, "path": "611/eb1/611eb1451b3406f9a07395e74c89a779da77dd0e/7dacf9299757643c2ab76db9536d80031346829f/"}}, {"TotalQuality": {"FFQuality": 2.133899999999997}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_large.xtc"]], "TPR": [["CHOL20_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [321, 319]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 83200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024POPC_640CHOL_83200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_large.cpt"]], "LOG": null, "TOP": [["CHOL20_large.top"]], "GRO": [["CHOL20_large.gro"]], "TRAJECTORY_SIZE": 1622785156, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 434176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 550, "path": "12e/fee/12efeef315c1170e422ed54450183e1b66b85485/3e707ddef01e5b1056299393f72cb65e3436fc15/"}}, {"TotalQuality": {"FFQuality": 2.1619999999999973}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DPPC_medium.xtc"]], "TPR": [["DPPC_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DPPC_12800SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DPPC_medium.cpt"]], "LOG": null, "TOP": [["DPPC_medium.top"]], "GRO": [["DPPC_medium.gro"]], "TRAJECTORY_SIZE": 263368988, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 71680, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/10"}, "ID": 309, "path": "2f2/953/2f2953d129ebe9b5086b7ea4bf1a42b2cff273e0/dada612a7104f7a56155224ec5c5f95662feea6b/"}}, {"TotalQuality": {"FFQuality": 2.1619999999999973}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DPPC_large.xtc"]], "TPR": [["DPPC_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DPPC_51200SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DPPC_large.cpt"]], "LOG": null, "TOP": [["DPPC_large.top"]], "GRO": [["DPPC_large.gro"]], "TRAJECTORY_SIZE": 1069380372, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 286720, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/10"}, "ID": 254, "path": "1d0/c13/1d0c13e8ed39cf959867c137b7f20aa08060885c/c639c6a4ea07e111c9c21446c45fb0282798550f/"}}, {"POPS": {"sn-1": 0.01376749925468692, "sn-2": 0.06400484466847896, "headgroup": 0.17704439372249758, "total": 0.0849389125485545}, "TotalQuality": {"headgroup": 0.17704439372249758, "tails": 0.038886171961582935, "total": 0.0849389125485545, "FFQuality": 2.1999999999999993}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221984508, "TPR": [["for-md-CHARMM36_POPS_298K_v1.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 106, "path": "f40/bb6/f40bb6ab5d44402be07059e8df74b5a8200f031e/6774168dfec0a5a7377c8a46341eba603f320cf7/"}}, {"TotalQuality": {"FFQuality": 2.201999999999998}, "system": {"DOI": "10.5281/zenodo.17237", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 60, "UNITEDATOM_DICT": {"DPPC": "BergerOPLSAA-compatible_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCbergerOPLSAA-compatible.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "M\u00e4\u00e4tt\u00e4, Jukka", "SYSTEM": "72DPPC_2880SOL_323K_Berger", "SOFTWARE_VERSION": "5.1-beta", "FF": "OPLSAA-compatible Berger-DPPC-06", "FF_SOURCE": "10.1088/0953--8984/18/28/S07", "FF_DATE": null, "CPT": [["md.cpt"]], "LOG": [["md.log"]], "TOP": [["topol.top"]], "GRO": [["md.gro"]], "TRAJECTORY_SIZE": 266359552, "TRJLENGTH": 120020.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 12240, "DATEOFRUNNING": "20/04/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 472, "path": "6eb/dbf/6ebdbfc108ce1205a1f50039ea1b7129cad1534a/45c63a6b3ce74d4d0e5c03656cae0fc68faeceb4/"}}, {"TotalQuality": {"FFQuality": 2.2338999999999998}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_small.xtc"]], "TPR": [["CHOL20_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [20, 20]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_40CHOL_5200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_small.cpt"]], "LOG": null, "TOP": [["CHOL20_small.top"]], "GRO": [["CHOL20_small.gro"]], "TRAJECTORY_SIZE": 99144332, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 27136, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 620, "path": "e95/22c/e9522c15b02896745581a44703fd2211e0680422/acee48b47743b28e0dfd31437aca72f364c2edd7/"}}, {"TotalQuality": {"FFQuality": 2.2338999999999998}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_medium.xtc"]], "TPR": [["CHOL20_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [80, 80]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 20800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256POPC_160CHOL_20800SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_medium.cpt"]], "LOG": null, "TOP": [["CHOL20_medium.top"]], "GRO": [["CHOL20_medium.gro"]], "TRAJECTORY_SIZE": 399233524, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 108544, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 275, "path": "3c4/732/3c473214491fd52562860b55efb5ef4f1f97bf16/e4dcad684cadd45b6c398eabbe39329dbb6b12bb/"}}, {"TotalQuality": {"FFQuality": 2.251700000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_large.xtc"]], "TPR": [["CHOL28_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 96000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [448, 448]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL47_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_large.cpt"]], "LOG": null, "TOP": [["CHOL28_large.top"]], "TRAJECTORY_SIZE": 1851977288, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 491520, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 717, "path": "e9e/979/e9e979c6542306cf52a071c3a7efc2f78818e6d8/694b39c9ad5c9eb43485ea0a2148f0aae3eea22c/"}}, {"TotalQuality": {"FFQuality": 2.251700000000001}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_large.xtc"]], "TPR": [["CHOL28_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [448, 448]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 96000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024POPC_896CHOL_96000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_large.cpt"]], "LOG": null, "TOP": [["CHOL28_large.top"]], "GRO": [["CHOL28_large.gro"]], "TRAJECTORY_SIZE": 1852317592, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 491520, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 543, "path": "8b0/60c/8b060ca3d6f6518f9ddddfabf34ce5bed4ddd81c/f8c45a12987ef6c1ad4dfe1d4b5ea865b8afe0b0/"}}, {"TotalQuality": {"FFQuality": 2.251700000000001}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_small.xtc"]], "TPR": [["CHOL28_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [28, 28]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 6000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_56CHOL_6000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_small.cpt"]], "LOG": null, "TOP": [["CHOL28_small.top"]], "GRO": [["CHOL28_small.gro"]], "TRAJECTORY_SIZE": 112165320, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 30720, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 91, "path": "fd8/18f/fd818f1fa1b32dcd80ac3a124e76bd2d73705abe/fd9cef87eca7bfbaac8581358f2d8f13d8d43cd1/"}}, {"TotalQuality": {"FFQuality": 2.251700000000001}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_medium.xtc"]], "TPR": [["CHOL28_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [113, 111]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 24000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256POPC_224CHOL_24000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_medium.cpt"]], "LOG": null, "TOP": [["CHOL28_medium.top"]], "GRO": [["CHOL28_medium.gro"]], "TRAJECTORY_SIZE": 455682596, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 122880, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 166, "path": "1f7/166/1f7166e33d5c171678fb15f378425a760bbb612d/da1488d8469d58f547603ed75e699e798458aa83/"}}, {"TotalQuality": {"FFQuality": 2.2619999999999973}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DPPC_small.xtc"]], "TPR": [["DPPC_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DPPC_3200SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DPPC_small.cpt"]], "LOG": null, "TOP": [["DPPC_small.top"]], "GRO": [["DPPC_small.gro"]], "TRAJECTORY_SIZE": 64940880, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 17920, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/10"}, "ID": 27, "path": "49b/2a9/49b2a928e2ac964a8b1ccf3051ce1138aaf0f09a/afa6ce0d88b97ba152eb31af522ca061adb31876/"}}, {"POPS": {"sn-1": 0.018574918490646623, "sn-2": 0.03697969169200126, "headgroup": 0.10782837364171133, "total": 0.054460994608119734}, "TotalQuality": {"headgroup": 0.10782837364171133, "tails": 0.02777730509132394, "total": 0.054460994608119734, "FFQuality": 2.2999999999999963}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153497768, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "05/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 480, "path": "7e2/66a/7e266a6989c04c46a79a2f444b521c595053c4e1/7de7367161b8ffa3b3388f6b5f61825aacf8a360/"}}, {"TotalQuality": {"FFQuality": 2.351700000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_medium.xtc"]], "TPR": [["CHOL28_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 24000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [112, 112]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL47_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_medium.cpt"]], "LOG": null, "TOP": [["CHOL28_medium.top"]], "TRAJECTORY_SIZE": 455567800, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 122880, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 714, "path": "558/c0a/558c0a75d0bc353ecff2826dccac563abf5ac695/bd9ca461ab75b6821c83b5337dc6c8d3a6de37b4/"}}, {"TotalQuality": {"FFQuality": 2.351700000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_small.xtc"]], "TPR": [["CHOL28_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 6000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [28, 28]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL47_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_small.cpt"]], "LOG": null, "TOP": [["CHOL28_small.top"]], "TRAJECTORY_SIZE": 112127708, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 30720, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 707, "path": "8e6/368/8e63681c396736ae1c0cba23100edfe9ae506bbb/92f8bf2f1cdcc3b9c791a2b78cbef9a6b1916c15/"}}, {"POPS": {"sn-1": 0.010494472721375936, "sn-2": 0.043977112526548276, "headgroup": 0.1288402081536135, "total": 0.0611039311338459}, "TotalQuality": {"headgroup": 0.1288402081536135, "tails": 0.027235792623962106, "total": 0.0611039311338459, "FFQuality": 2.3999999999999995}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/disk1/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153482344, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "04/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 502, "path": "2b1/62c/2b162c80ec2f03952098021beb74ba2cdd3d16c2/d499d1361ef77c3d931995eefdc3d2dbec565ef0/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.2530816138805501, "total": 0.2530816138805501}, "POPC": {"sn-1": 0.41650706821480676, "sn-2": 0.5650036809614533, "headgroup": 0.6160256399983612, "total": 0.5325121297248737}, "TotalQuality": {"headgroup": 0.1540064099995903, "tails": 0.18595924711717005, "total": 0.19639843590135597, "FFQuality": 2.9857999999999993}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC50%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30128, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [40, 40], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [40, 40], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4496, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_50CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14068", "TRAJECTORY_SIZE": 1111756544, "TPR": [["POPC_50CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 9, "path": "16a/a70/16aa70c118dbfdbb7bd8e0462575e2776e0dec9a/ba8633f6385dbf4c344b8a7580603620b0d52603/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23698818505644462, "total": 0.23698818505644462}, "POPC": {"sn-1": 0.725695967285622, "sn-2": 0.5206531407410252, "headgroup": 0.7377376604873381, "total": 0.6613622561713285}, "TotalQuality": {"headgroup": 0.18443441512183453, "tails": 0.21504068476744204, "total": 0.22458761030694327, "FFQuality": 3.1857999999999995}, "system": {"DOI": "10.5281/zenodo.4349753", "SOFTWARE": "gromacs", "TRJ": [["50cholcent.xtc"]], "TPR": [["50chol.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["topol.top"]], "COMPOSITION": {"CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [61, 61]}, "POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [61, 61]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 9760}}, "TRAJECTORY_SIZE": 24136677744, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 54656, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "ID": 250, "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/"}}, {"POPC": {"sn-1": 0.6536095964776183, "sn-2": 0.5736841052641851, "headgroup": 0.5576700370915635, "total": 0.5949879129444556}, "CHOL": {"headgroup": NaN, "tail": 0.260704174715806, "total": 0.260704174715806}, "TotalQuality": {"headgroup": 0.13941750927289087, "tails": 0.2185877563966769, "total": 0.2139230219150654, "FFQuality": 3.2858}, "system": {"DOI": "10.5281/zenodo.3871006", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [36, 28]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "64POPC_64CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 185886736, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 25216, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 85, "path": "814/7cf/8147cf489ede30f8e44247cb5f5b2b3a72649d88/1cb6538530c40abb28ad1480cb53f8faca939de8/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23551560792811294, "total": 0.23551560792811294}, "POPC": {"sn-1": 0.5978451670045603, "sn-2": 0.4938144920624426, "headgroup": 0.7060876308661784, "total": 0.5992490966443937}, "TotalQuality": {"headgroup": 0.1765219077165446, "tails": 0.19533635936540358, "total": 0.20869117614312666, "FFQuality": 3.3857999999999997}, "system": {"AUTHORS_CONTACT": "Fernando Favela", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:CHOL(1:1)_T298K", "TEMPERATURE": 298.0, "DATEOFRUNNING": "04/10/2021", "NUMBER_OF_ATOMS": 114250, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [128, 128], "MAPPING": "mappingCHOLESTEROLslipid.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20334, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100100.0, "SOFTWARE_VERSION": "4.6.3", "FF": "slipids", "SOFTWARE": "gromacs", "PREEQTIME": 70, "DOI": "10.5281/zenodo.159434", "TRAJECTORY_SIZE": 425433616, "TPR": [["popc50_T298_every100ps.tpr"]], "TRJ": [["popc50_T298_every100ps.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 82, "path": "8cb/989/8cb989e1813b93d1144d731ffbbc04a5cfcfb6a6/2db4e1d512355edd21cedbc0d28a45659dd6faa9/"}}, {"POPC": {"sn-1": 0.4716551821625286, "sn-2": 0.4534631047725633, "headgroup": 0.6141734066246132, "total": 0.5130972311865684}, "CHOL": {"headgroup": NaN, "tail": 0.19925414692865337, "total": 0.19925414692865337}, "TotalQuality": {"headgroup": 0.1535433516561533, "tails": 0.16545332259904982, "total": 0.17808784452880544, "FFQuality": 3.5858}, "system": {"DOI": "10.5281/zenodo.163345", "SOFTWARE": "openMM", "TRJ": [["step8_1.dcd"]], "PDB": [["step5_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [40, 40]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [40, 40]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 7200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "80POPC_80CHOL_7200SOL_303K", "SOFTWARE_VERSION": "v7", "FF": "CHARMM36", "FF_SOURCE": "starting structure from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/)", "FF_DATE": null, "CHK": [["step8_1.chk"]], "TOP": [["step5_charmm2omm.psf"]], "CRD": [["step5_charmm2omm.crd"]], "TRAJECTORY_SIZE": 4589600276, "TRJLENGTH": 100000.00029814057, "NUMBER_OF_ATOMS": 38240, "DATEOFRUNNING": "05/07/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 451, "path": "051/412/051412bed812cc77b3a749ee330cd740ab78eeef/051412bed812cc77b3a749ee330cd740ab78eeef/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.19973581633058854, "total": 0.19973581633058854}, "POPC": {"sn-1": 0.4432300175236248, "sn-2": 0.3920131649218657, "headgroup": 0.6422054908213944, "total": 0.4924828910889616}, "TotalQuality": {"headgroup": 0.1605513727053486, "tails": 0.15433935188833345, "total": 0.17305467685488754, "FFQuality": 3.6858000000000004}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 54656, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [61, 61], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 16879084688, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc50chol.tpr"]], "TRJ": [["popc50chol.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 13, "path": "436/81a/43681aac9491f23ea55f7cdf39b5df580f8e0279/c89a204992c50aa5c464e5ef5b4981c3b24fbe13/"}}, {"POPE": {"sn-1": 0.09741583406380304, "sn-2": 0.23393477213993907, "headgroup": 0.20586607891700182, "total": 0.1790722283735813}, "TotalQuality": {"headgroup": 0.20586607891700182, "tails": 0.16567530310187106, "total": 0.1790722283735813, "FFQuality": 3.799999999999998}, "system": {"DOI": "10.5281/zenodo.7602924", "SOFTWARE": "openMM", "TRJ": [["traj.xtc"]], "PDB": [["last_frameT303K.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_310K", "SOFTWARE_VERSION": null, "FF": "AMOEBA", "FF_SOURCE": "original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2130422484, "TRJLENGTH": 329670.0, "NUMBER_OF_ATOMS": 17640, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 730, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "b58/f0c/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/"}}] \ No newline at end of file +[{"POPC": {"sn-1": 0.7311684977811739, "sn-2": 0.4072137472589558, "headgroup": 0.5625450276334836, "total": 0.5669757575578711}, "TotalQuality": {"headgroup": 0.5625450276334836, "tails": 0.5691911225200649, "total": 0.5669757575578711, "FFQuality": 0.021999999999999797}, "system": {"DOI": "10.5281/zenodo.12767", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "72POPC_2234SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 1962992520, "TRJLENGTH": 50010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 154, "path": "eb4/ab4/eb4ab41fb73a8dfefe1cda75ecc5b036a169f04b/2e9d5a4f3e0a953aa3855e2470ebc83fb0a54dd7/"}}, {"TotalQuality": {"FFQuality": 0.07299999999999529}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_TIP3p_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_TIP3p_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_TIP3pmodel", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "TIP3p", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_TIP3p_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_TIP3p_noIons-ref.top"]], "GRO": null, "TRAJECTORY_SIZE": 2017206404, "TRJLENGTH": 300020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 360, "path": "da7/fe5/da7fe52f886cf0ff412adc8afca5f18f2b16943b/5137616341fdd3b0fc2441858749032aa1c90dc4/"}}, {"TotalQuality": {"FFQuality": 0.07420000000000204}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_small.xtc"]], "TPR": [["CHOL8_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 4000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [8, 8]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL20_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_small.cpt"]], "LOG": null, "TOP": [["CHOL8_small.top"]], "TRAJECTORY_SIZE": 78869352, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 21760, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 662, "path": "b97/be6/b97be660f8dbcc6b78c46a6494eb79efffdbffd7/0d4ae597205b534d766edb805ebf3047218b3432/"}}, {"POPC": {"sn-1": 0.8636132698448061, "sn-2": 0.8232205649532889, "headgroup": 0.6502645539684827, "total": 0.7790327962555259}, "TotalQuality": {"headgroup": 0.6502645539684827, "tails": 0.8434169173990476, "total": 0.7790327962555259, "FFQuality": 0.07800000000000029}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": "pre-2020", "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4880, "MAPPING": "mappingTIP3PwaterSlipids.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 13623499200, "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4352287", "DATEOFRUNNING": "12/10/2021", "TPR": [["purepopc.tpr"]], "TRJ": [["purepopccent.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 376, "path": "39b/eb6/39beb6ec9a40f78b9aaad0188ea679cdeeb83078/951177f7e152b408149e2ec4e16d660bccc94563/"}}, {"TotalQuality": {"FFQuality": 0.09799999999999809}, "system": {"DOI": "10.5281/zenodo.14594", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "UNITEDATOM_DICT": {"DPPC": "GROMOS53A6L_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCGROMOS53A6L.yaml", "COUNT": [40, 88]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5841}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Fuchs, Patrick F.J.", "SYSTEM": "128DPPC_5841SOL_323K", "SOFTWARE_VERSION": "4.0.7", "FF": "Poger GROMOS 53A6_L", "FF_SOURCE": "dx.doi.org/10.1002/jcc.21396", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["example_lipids.top"]], "GRO": [["em.gro"]], "TRAJECTORY_SIZE": 174430560, "TRJLENGTH": 100050.00763320923, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 23923, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 365, "path": "db2/939/db2939198ddcea670cd6d6e5b5966951166e21df/cd84678e155b178c67f08373ad8533dae296fafd/"}}, {"TotalQuality": {"FFQuality": 0.09799999999999809}, "system": {"DOI": "10.5281/zenodo.14595", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "UNITEDATOM_DICT": {"DPPC": "GROMOS53A6L_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCGROMOS53A6L.yaml", "COUNT": [40, 88]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5841}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Fuchs, Patrick F.J.", "SYSTEM": "128DPPC_5841SOL_323K", "SOFTWARE_VERSION": "4.0.7", "FF": "Poger GROMOS 53A6_L", "FF_SOURCE": "dx.doi.org/10.1002/jcc.21396", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["example_lipids.top"]], "GRO": [["em.gro"]], "TRAJECTORY_SIZE": 174413576, "TRJLENGTH": 100050.00763320923, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 23923, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 593, "path": "ab4/a4c/ab4a4cd981f07a5634e982ee57e3534e413a8946/704f4f55c4c4ca03a355d1a640101442f088d0b7/"}}, {"POPE": {"sn-1": 0.791393751404228, "sn-2": 0.7668437556771703, "headgroup": 0.006299431639673099, "total": 0.5215123129070238}, "TotalQuality": {"headgroup": 0.006299431639673099, "tails": 0.7791187535406991, "total": 0.5215123129070238, "FFQuality": 0.10000000000000009}, "system": {"DOI": "10.5281/zenodo.3231342", "SOFTWARE": "gromacs", "TRJ": [["pope_slipid_400_500_pbc.xtc"]], "TPR": [["topol.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Peon, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2018.3, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["pope_slipid_500ns_pbc.gro"]], "TRAJECTORY_SIZE": 5088142524, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "27/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 414, "path": "415/930/41593025f50adfceb2c888fed44afe0b1b7fe8da/34bafde4722aae82cc5972f9e30a54065d67159a/"}}, {"TotalQuality": {"FFQuality": 0.1270000000000049}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_TIP4p2005_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_TIP4p2005_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "water", "MAPPING": "mappingTIP4Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_TIP4p2005model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "TIP4p2005", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_TIP4p2005_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_TIP4p2005_noIons-ref.top"]], "GRO": [["sim_ECC-POPC_TIP4p2005_noIons-ref.gro"]], "TRAJECTORY_SIZE": 1532722932, "TRJLENGTH": 200000.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 42752, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 103, "path": "cf1/3f5/cf13f50e4136d05074843ec1e2d92311a6caec5f/e6988d53abcfd89b5bfff6b523d43ea4ff9791a1/"}}, {"POPC": {"sn-1": 0.774359261923151, "sn-2": 0.5506089043437138, "headgroup": 0.47059544041797063, "total": 0.5985212022282785}, "TotalQuality": {"headgroup": 0.47059544041797063, "tails": 0.6624840831334324, "total": 0.5985212022282785, "FFQuality": 0.14500000000000068}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 65954432, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 715, "path": "565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/"}}, {"POPC": {"sn-1": 0.8708787941889814, "sn-2": 0.8472099470688109, "headgroup": 0.7625295260600282, "total": 0.8268727557726069}, "TotalQuality": {"headgroup": 0.7625295260600282, "tails": 0.8590443706288962, "total": 0.8268727557726069, "FFQuality": 0.15499999999999958}, "system": {"DOI": "10.5281/zenodo.6582985", "SOFTWARE": "gromacs", "TRJ": [["popchydr44_0-500ns.xtc"]], "TPR": [["analyze.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPC-OPLS3e.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 8859}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8859SOL_300K_run_with_demond_convert_gromacs", "SOFTWARE_VERSION": null, "FF": "OPLS3e", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["desmond_md_popc200lip500ns.cpt"]], "LOG": null, "TOP": [["desmond_md_popc200lip500ns-in_converted.top"]], "GRO": [["desmond_md_popc200lip500ns-in_converted.gro"]], "TRAJECTORY_SIZE": 9968773016, "TRJLENGTH": 4998.7000744864345, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53377, "DATEOFRUNNING": "29/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "WARNINGS": {"TIMESTEP": "incorrect"}, "ID": 1, "path": "692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/1f0e4272f1802217f3e07b5599a6011f2b7ddac7/"}}, {"TotalQuality": {"FFQuality": 0.17299999999999538}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_TIP4p-FB_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_TIP4p-FB_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP4Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_TIP4p-FBmodel", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "TIP4p-FB", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_TIP4p-FB_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_TIP4p-FB_noIons-ref.top"]], "GRO": null, "TRAJECTORY_SIZE": 2299365780, "TRJLENGTH": 300020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 42752, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 93, "path": "a36/8ed/a368ed3ac3d818a13d7b7e41ef6d228c39e65aaa/998d6107b6c03db9ee7bea52fc2a4fe47e36814f/"}}, {"TotalQuality": {"FFQuality": 0.17420000000000213}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_large.xtc"]], "TPR": [["CHOL8_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 64000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [128, 128]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL20_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_large.cpt"]], "LOG": null, "TOP": [["CHOL8_large.top"]], "TRAJECTORY_SIZE": 1300745304, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 348160, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 667, "path": "6d1/ad4/6d1ad42a2c68788a504632f58d3ab1c982e16742/0b6b528de24dc38b312801853e639b91fbf40b21/"}}, {"TotalQuality": {"FFQuality": 0.17420000000000213}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_medium.xtc"]], "TPR": [["CHOL8_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 16000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL20_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_medium.cpt"]], "LOG": null, "TOP": [["CHOL8_medium.top"]], "TRAJECTORY_SIZE": 320158704, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 87040, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 666, "path": "699/c14/699c14edee844ced21aedbcec30649979bf8121c/ab8576d84d0ea717a66d042aeac5195b4d8750cc/"}}, {"POPE": {"sn-1": 0.7405242828815568, "sn-2": 0.5575849838363844, "headgroup": 0.2955910174916882, "total": 0.5312334280698765}, "TotalQuality": {"headgroup": 0.2955910174916882, "tails": 0.6490546333589706, "total": 0.5312334280698765, "FFQuality": 0.20000000000000018}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope2ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2163713604, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 750, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "6a1/bbc/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/"}}, {"POPC": {"sn-1": 0.6825134754314172, "sn-2": 0.8560324666778583, "headgroup": 0.5147348566402931, "total": 0.6844269329165229}, "TotalQuality": {"headgroup": 0.5147348566402931, "tails": 0.7692729710546378, "total": 0.6844269329165229, "FFQuality": 0.22199999999999998}, "system": {"AUTHORS_CONTACT": "Fredrik Grote (fredrik.grote@mmk.su.se), Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)", "FF_DATE": "?/?/2020", "SYSTEM": "POPC bilayer 303 K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "F. Grote and A. P. Lyubartsev, J. Phys. Chem. B 2020, 124, 8784-8793", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/Downloads.html", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 100, "CPT": null, "TRJLENGTH": 268390.0, "TRAJECTORY_SIZE": 3245715512, "SOFTWARE_VERSION": "GROMACS 2019", "FF": "Slipids2020", "TOP": [["mix.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4683633", "DATEOFRUNNING": "01/10/2021", "TPR": [["topol.tpr"]], "TRJ": [["md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 591, "path": "f58/356/f583561f9fdda76cba873d4a49d39f59818a0767/bde7de03e1e058c7b591ba99895bb94bfbe8a636/"}}, {"TotalQuality": {"FFQuality": 0.22579999999999822}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_large.xtc"]], "TPR": [["CHOL8_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 64000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [128, 128]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL20_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_large.cpt"]], "LOG": null, "TOP": [["CHOL8_large.top"]], "TRAJECTORY_SIZE": 1311552472, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 348160, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 677, "path": "227/3c2/2273c29e99c9127312973631bf7650a9b6b7f445/9109e7863d6a11a7efd594b86ce12e2c2935e4f9/"}}, {"TotalQuality": {"FFQuality": 0.22579999999999822}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_medium.xtc"]], "TPR": [["CHOL8_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 16000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [32, 32]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL20_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_medium.cpt"]], "LOG": null, "TOP": [["CHOL8_medium.top"]], "TRAJECTORY_SIZE": 323793408, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 87040, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 706, "path": "8b0/f90/8b0f9005d3e4fe16553e48aebae19950d5e35cae/02e7f972c04717b2e92abd4094778b96b77a7055/"}}, {"POPC": {"sn-1": 0.7118540720787985, "sn-2": 0.45731999598916395, "headgroup": 0.5441118656582703, "total": 0.5710953112420776}, "TotalQuality": {"headgroup": 0.5441118656582703, "tails": 0.5845870340339812, "total": 0.5710953112420776, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1086445400, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 684, "path": "a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/"}}, {"POPC": {"sn-1": 0.7348769072139508, "sn-2": 0.4703834463675513, "headgroup": 0.5313042654587101, "total": 0.5788548730134041}, "TotalQuality": {"headgroup": 0.5313042654587101, "tails": 0.602630176790751, "total": 0.5788548730134041, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 267549644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 657, "path": "7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/"}}, {"POPC": {"sn-1": 0.35762497671143484, "sn-2": 0.6035711597652129, "headgroup": 0.07789850325528093, "total": 0.3463648799106429}, "TotalQuality": {"headgroup": 0.07789850325528093, "tails": 0.48059806823832385, "total": 0.3463648799106429, "FFQuality": 0.25499999999999967}, "system": {"DOI": "10.5281/zenodo.34488", "SOFTWARE": "gromacs", "TRJ": [["popcRUN_10-60ns.xtc"]], "TPR": [["popcRUN.tpr"]], "PREEQTIME": 10, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Orange_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCorange.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli; M\u00e4\u00e4tt\u00e4, Jukka; Monticelli, Luca", "SYSTEM": "72POPC_2880SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Orange", "FF_SOURCE": "http://perso.ibcp.fr/luca.monticelli/research/index.html", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 224597804, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 12384, "DATEOFRUNNING": "16/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 38, "path": "b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/"}}, {"TotalQuality": {"FFQuality": 0.26450000000000085}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_small.xtc"]], "TPR": [["CHOL4_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3600}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL11_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_small.cpt"]], "LOG": null, "TOP": [["CHOL4_small.top"]], "TRAJECTORY_SIZE": 72412568, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 19968, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 680, "path": "918/0f6/9180f62aba7690499dbbfdc58115559fdda30cca/5e0b5826edcd12873b603e59a42795c3d0cb6272/"}}, {"TotalQuality": {"FFQuality": 0.26450000000000085}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_small.xtc"]], "TPR": [["CHOL4_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [4, 4]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL11_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_small.cpt"]], "LOG": null, "TOP": [["CHOL4_small.top"]], "TRAJECTORY_SIZE": 73656580, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 19968, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 665, "path": "687/d70/687d70e3855bd3ed984fda6baeef96d42ba9126d/78ba0e56b430751678b07c2665a17c17b64203e6/"}}, {"POPC": {"sn-1": 0.373337971436036, "sn-2": 0.71223203549704, "headgroup": 0.029147661152617015, "total": 0.3715725560285643}, "TotalQuality": {"headgroup": 0.02152628783854162, "tails": 0.40086050671051693, "total": 0.27441576708652515, "FFQuality": 0.26610000000000245}, "system": {"DOI": "10.5281/zenodo.4643914", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol7.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [55, 55]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [9, 9]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 8481}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "18CHOL_110POPC_8481SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3803560560, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 31685, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/3"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/4"}, "ID": 589, "path": "c8d/54f/c8d54fda73085e3f9685615b4cccc6a3dffc7442/62808d96749eaff3b5572316cb0fbaa4d0863267/"}}, {"TotalQuality": {"FFQuality": 0.27299999999999547}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC4_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_OPC4_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP4Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_OPC4model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC4", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC4_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC4_noIons-ref.top"]], "GRO": [["sim_ECC-POPC_OPC4_noIons-ref.gro"]], "TRAJECTORY_SIZE": 1525036648, "TRJLENGTH": 200000.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 42752, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 127, "path": "c3e/a0b/c3ea0bd34198ac22edbce9ea2d1631b495965dfa/5522ba0e97d92d0ad6ca074e7e441efb3d0a6481/"}}, {"POPS": {"sn-1": 0.16389999689929194, "sn-2": 0.2618907924811153, "headgroup": 0.11253787152400115, "total": 0.17944288696813615}, "TotalQuality": {"headgroup": 0.11253787152400115, "tails": 0.21289539469020363, "total": 0.17944288696813615, "FFQuality": 0.2999999999999975}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221912104, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v1.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v1_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 529, "path": "ce5/80e/ce580ea7b4e991122666ed4fc3c779e3783cbc95/e2c64d1a46b3571951cce2c90ab7302a8f300a9b/"}}, {"POPE": {"sn-1": 0.7996066441060121, "sn-2": 0.5781996642804713, "headgroup": 0.29736958446748435, "total": 0.558391964284656}, "TotalQuality": {"headgroup": 0.29736958446748435, "tails": 0.6889031541932418, "total": 0.558391964284656, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope3ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2160856316, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 747, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "ef4/520/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/"}}, {"POPE": {"sn-1": 0.5647624254385595, "sn-2": 0.2623139978795224, "headgroup": 0.31951809271934306, "total": 0.38219817201247497}, "TotalQuality": {"headgroup": 0.31951809271934306, "tails": 0.4135382116590409, "total": 0.38219817201247497, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.gro"]], "TRAJECTORY_SIZE": 1016472968, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 352, "path": "07d/cf3/07dcf38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/"}}, {"POPE": {"sn-1": 0.5703556503059356, "sn-2": 0.2800487599391111, "headgroup": 0.2727718478600254, "total": 0.37439208603502405}, "TotalQuality": {"headgroup": 0.2727718478600254, "tails": 0.4252022051225234, "total": 0.37439208603502405, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.gro"]], "TRAJECTORY_SIZE": 1016472324, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 233, "path": "2a9/7d1/2a97d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/"}}, {"POPC": {"sn-1": 0.0834586179574383, "sn-2": 0.2553781859929133, "headgroup": 0.09779415311778555, "total": 0.14554365235604572}, "TotalQuality": {"headgroup": 0.04211642727045257, "tails": 0.07296241725688722, "total": 0.06268042059474234, "FFQuality": 0.3290000000000015}, "system": {"DOI": "10.5281/zenodo.4643985", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol4.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [42, 42]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6794}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "44CHOL_84POPC_6794SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3124344744, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 26026, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/4"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/7"}, "ID": 206, "path": "b04/7ff/b047ffe7ca543800f5d13bc850bbb66924b7231b/76a77f734fea9fcca1189a8c5b4533a68d73ead5/"}}, {"TotalQuality": {"FFQuality": 0.36450000000000093}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_large.xtc"]], "TPR": [["CHOL4_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 57600}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [64, 64]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL11_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_large.cpt"]], "LOG": null, "TOP": [["CHOL4_large.top"]], "TRAJECTORY_SIZE": 1204100132, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 319488, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 660, "path": "7f6/73c/7f673c119523044d7e2d5986e8db7ab5c5a18e64/545850139a3d54a3d727c323db0355e40bb6d032/"}}, {"TotalQuality": {"FFQuality": 0.36450000000000093}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_medium.xtc"]], "TPR": [["CHOL4_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 14400}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [16, 16]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL11_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_medium.cpt"]], "LOG": null, "TOP": [["CHOL4_medium.top"]], "TRAJECTORY_SIZE": 297290712, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 79872, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 695, "path": "75b/d62/75bd625d0c29f45c4b3a1bc107df9122abc270be/a6ac2c52a4fe03bc145c34c7d9c759840702e6b1/"}}, {"POPS": {"sn-1": 0.09987538327706348, "sn-2": 0.2435631663068184, "headgroup": 0.1444460850046401, "total": 0.16262821152950732}, "TotalQuality": {"headgroup": 0.1444460850046401, "tails": 0.17171927479194093, "total": 0.16262821152950732, "FFQuality": 0.3999999999999976}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221910896, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v2.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v2_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 338, "path": "02b/984/02b98418d9965749ac943ecae9627cfdd1dfbdcd/7339faa76da6c93cfee03e59f399e2eed1628b53/"}}, {"POPS": {"sn-1": 0.6378277584214004, "sn-2": 0.6865909363391077, "headgroup": 0.161393286709249, "total": 0.495270660489919}, "TotalQuality": {"headgroup": 0.161393286709249, "tails": 0.662209347380254, "total": 0.495270660489919, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.1488094", "SOFTWARE": "gromacs", "TRJ": [["ECClipids_purePOPS_298K.xtc"]], "TPR": [["ECClipids_purePOPS_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K_ECC-lipid", "SOFTWARE_VERSION": 2018.0, "FF": "ECC-lipids, SPC water model, ECC-ions", "FF_SOURCE": "https://github.com/jmelcr/ecc_lipids", "FF_DATE": null, "CPT": [["ECClipids_purePOPS_298K.cpt"]], "LOG": null, "TOP": [["ECClipids_purePOPS_298K.top"]], "GRO": [["ECClipids_purePOPS_298K.gro"]], "TRAJECTORY_SIZE": 3670357092, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 443, "path": "a33/b16/a33b16c62911e46c6cfeffc5c1cbf9eeb548da67/c8e02bee0bb725a95396e3d471060434dba329e6/"}}, {"POPE": {"sn-1": 0.8262972864683011, "sn-2": 0.47573271770193787, "headgroup": 0.29488290680083373, "total": 0.5323043036570243}, "TotalQuality": {"headgroup": 0.29488290680083373, "tails": 0.6510150020851195, "total": 0.5323043036570243, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.3237754", "SOFTWARE": "gromacs", "TRJ": [["total_4_500.xtc"]], "TPR": [["md_0.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPAP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_AP.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "ANTONIO PEON", "SYSTEM": "500POPE_25000SOL_310K_GROMOS-CKP", "SOFTWARE_VERSION": 2018.3, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["conf.gro"]], "TRAJECTORY_SIZE": 3737642988, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "13/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 400, "path": "a83/e44/a83e446866beb4a5e1e267bb24e5544f97b7219c/af8a05f5ae6178825d417dfef0197fcb823796ff/"}}, {"TotalQuality": {"FFQuality": 0.40799999999999725}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_293_large.xtc"]], "TPR": [["DOPC_293_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DOPC_51200SOL_293K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_293_large.cpt"]], "LOG": null, "TOP": [["DOPC_large.top"]], "GRO": [["DOPC_293_large.gro"]], "TRAJECTORY_SIZE": 1103778668, "TRJLENGTH": 1001000.0, "TEMPERATURE": 293.15, "NUMBER_OF_ATOMS": 294912, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/1"}, "ID": 76, "path": "8f8/df8/8f8df8010c88fe45e6515d41a85d7555b9f01f1b/d5b534249aea5e638754373da5650eb8309e46b7/"}}, {"POPC": {"sn-1": 0.7810785112762797, "sn-2": 0.5762460559018193, "headgroup": 0.5172818790208845, "total": 0.6248688153996612}, "TotalQuality": {"headgroup": 0.5172818790208845, "tails": 0.6786622835890495, "total": 0.6248688153996612, "FFQuality": 0.42200000000000015}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc1ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2215779748, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 748, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/"}}, {"TotalQuality": {"FFQuality": 0.4354999999999998}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_large.xtc"]], "TPR": [["CHOL4_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 57600}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [64, 64]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL11_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_large.cpt"]], "LOG": null, "TOP": [["CHOL4_large.top"]], "TRAJECTORY_SIZE": 1203400264, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 319488, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 697, "path": "a92/c4f/a92c4f19b6fbeb659e51814d66c94e0b0d09b3af/b0e5132128bf4152704a2575833b1a05650527d6/"}}, {"TotalQuality": {"FFQuality": 0.4354999999999998}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_medium.xtc"]], "TPR": [["CHOL4_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 14400}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [16, 16]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL11_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_medium.cpt"]], "LOG": null, "TOP": [["CHOL4_medium.top"]], "TRAJECTORY_SIZE": 297183244, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 79872, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 681, "path": "92e/b2d/92eb2d09d236241f97d6102bf3c32868d2fd9cdf/47cd801878d9871123ce54de5f03cd0dc0c4d17f/"}}, {"POPC": {"sn-1": 0.6985135149524785, "sn-2": 0.9175487578630038, "headgroup": 0.5812157968264929, "total": 0.7324260232139918}, "TotalQuality": {"headgroup": 0.5812157968264929, "tails": 0.8080311364077412, "total": 0.7324260232139918, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1095749956, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 696, "path": "a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/"}}, {"POPC": {"sn-1": 0.8418962526455982, "sn-2": 0.8230807898773321, "headgroup": 0.6097006097960284, "total": 0.7582258841063196}, "TotalQuality": {"headgroup": 0.6097006097960284, "tails": 0.8324885212614652, "total": 0.7582258841063196, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.166034", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "??", "FF_DATE": "??", "TRJ": [["popc00_T298_every100ps.xtc"]], "TPR": [["popc00_T298_every100ps.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 70, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [256, 256]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 23943}}, "TRAJECTORY_SIZE": 527345968, "TRJLENGTH": 100100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 140437, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 617, "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/"}}, {"TotalQuality": {"FFQuality": 0.464500000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_large.xtc"]], "TPR": [["CHOL4_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 57600}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [64, 64]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL11_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_large.cpt"]], "LOG": null, "TOP": [["CHOL4_large.top"]], "TRAJECTORY_SIZE": 1193608880, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 319488, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 663, "path": "c6a/82c/c6a82c8fe511a96186297ea337b3cea003752a62/5e952b8e3ed5724a96ce3b3c3a6515a926e2b124/"}}, {"TotalQuality": {"FFQuality": 0.464500000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_medium.xtc"]], "TPR": [["CHOL4_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 14400}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [16, 16]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL11_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_medium.cpt"]], "LOG": null, "TOP": [["CHOL4_medium.top"]], "TRAJECTORY_SIZE": 293856468, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 79872, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 689, "path": "f4e/86b/f4e86b908e89c8cb17a42762c4a145f9d9aeb84d/2ef5622f8b68ac698206dd818d27e4b12e2d2afd/"}}, {"TotalQuality": {"FFQuality": 0.47299999999999565}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_TIP3p-FB_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_TIP3p-FB_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_TIP3p-FBmodel", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "TIP3p-FB", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_TIP3p-FB_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_TIP3p-FB_noIons-ref.top"]], "GRO": null, "TRAJECTORY_SIZE": 2056095044, "TRJLENGTH": 300020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 595, "path": "3ef/72b/3ef72bbbb9a3071dd6dcf9daf45375dd0561e4d4/1fe82655b1eb044705ade4ac9bfe85699ebbc904/"}}, {"TotalQuality": {"FFQuality": 0.5020000000000024}, "system": {"DOI": "10.5281/zenodo.14592", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"DPPC": "GROMOS53A6L_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCGROMOS53A6L.yaml", "COUNT": [40, 88]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5841}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": "dx.doi.org/10.1002/jcc.21396", "AUTHORS_CONTACT": "Fuchs, Patrick F.J.", "SYSTEM": "128DPPC_5841SOL_323K", "SOFTWARE_VERSION": "4.0.7", "FF": "Poger GROMOS 53A6_L; Reaction Field for computing electrostatics", "FF_SOURCE": "dx.doi.org/10.1002/jcc.21396", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["example_lipids.top"]], "GRO": [["em.gro"]], "TRAJECTORY_SIZE": 174393732, "TRJLENGTH": 100050.00763320923, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 23923, "DATEOFRUNNING": "13/04/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 267, "path": "32c/024/32c024dc50b77087ae85be6a2c51ed2fa6e5b652/a075886a44f6708716f997ce30055cf4ee8261a0/"}}, {"TotalQuality": {"FFQuality": 0.5079999999999973}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_293_medium.xtc"]], "TPR": [["DOPC_293_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DOPC_12800SOL_293K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_293_medium.cpt"]], "LOG": null, "TOP": [["DOPC_medium.top"]], "GRO": [["DOPC_293_medium.gro"]], "TRAJECTORY_SIZE": 271799080, "TRJLENGTH": 1001000.0, "TEMPERATURE": 293.15, "NUMBER_OF_ATOMS": 73728, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/1"}, "ID": 532, "path": "eec/b7f/eecb7fdab1021ea357d3bdab891fe0db9ada1fd0/b6b0eac9c0091180ea5bc15ca0322ac0c3055bc2/"}}, {"TotalQuality": {"FFQuality": 0.5079999999999973}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_293_small.xtc"]], "TPR": [["DOPC_293_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DOPC_3200SOL_293K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_293_small.cpt"]], "LOG": null, "TOP": [["DOPC_small.top"]], "GRO": [["DOPC_293_small.gro"]], "TRAJECTORY_SIZE": 66996252, "TRJLENGTH": 1001000.0, "TEMPERATURE": 293.15, "NUMBER_OF_ATOMS": 18432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/1"}, "ID": 520, "path": "b1f/987/b1f9878b432b8834ab7089bb250e2608913c636e/205acffa603d25a3d5d72a6a5a33ef2952bf1643/"}}, {"POPC": {"sn-1": 0.7644586921193889, "sn-2": 0.5143720236217615, "headgroup": 0.5868917514722687, "total": 0.6219074890711397}, "TotalQuality": {"headgroup": 0.41781649103836316, "tails": 0.45520878504653256, "total": 0.4427446870438094, "FFQuality": 0.5338999999999983}, "system": {"DOI": "10.5281/zenodo.3871000", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [69, 39]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [10, 10]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "108POPC_20CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 205524712, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 27856, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 369, "path": "89d/a41/89da414cb29d949f428fda5cb6b91a217fc25a37/00d3801d4ed021bc79b766e016586f9ad4d38232/"}}, {"TotalQuality": {"FFQuality": 0.5354999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_small.xtc"]], "TPR": [["CHOL4_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3600}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [4, 4]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL11_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL4_small.cpt"]], "LOG": null, "TOP": [["CHOL4_small.top"]], "TRAJECTORY_SIZE": 73643552, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 19968, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 672, "path": "ddb/994/ddb9947ea9ad6231f77e936da109f41d523be508/2a56a18a2fc8faaf0c1150c597c2288b7b0c989f/"}}, {"POPC": {"sn-1": 0.6967258578925505, "sn-2": 0.7554443946521349, "headgroup": 0.6313973875537857, "total": 0.6945225466994903}, "TotalQuality": {"headgroup": 0.6313973875537857, "tails": 0.7260851262723427, "total": 0.6945225466994903, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.3741793", "SOFTWARE": "gromacs", "TRJ": [["md_OK_100.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Milan Rodriguez, Paula; Fuchs, Patrick F.J.", "SYSTEM": "128POPC_5120SOL_300K", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI, the initial PDB file was modified to match MacRog nomenclature and atom order", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 594600152, "TRJLENGTH": 500100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 457, "path": "63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/"}}, {"POPC": {"sn-1": 0.7024336937524341, "sn-2": 0.7252897220046648, "headgroup": 0.6199334825068373, "total": 0.682552299421312}, "TotalQuality": {"headgroup": 0.6199334825068373, "tails": 0.7138617078785494, "total": 0.682552299421312, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67109644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 674, "path": "e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/"}}, {"POPC": {"sn-1": 0.4793111643973855, "sn-2": 0.7218268071864143, "headgroup": 0.6418149808803848, "total": 0.6143176508213949}, "TotalQuality": {"headgroup": 0.6418149808803848, "tails": 0.6005689857918999, "total": 0.6143176508213949, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.13498", "SOFTWARE": "gromacs", "TRJ": [["50WperL_40ns.xtc"]], "TPR": [["50.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 14400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "288POPC_14400SOL_298K", "SOFTWARE_VERSION": "4.5.5", "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 1204937780, "TRJLENGTH": 40010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 81792, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 63, "path": "6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/"}}, {"POPC": {"sn-1": 0.6515767521154648, "sn-2": 0.7299212955361012, "headgroup": 0.6712846859949648, "total": 0.6842609112155102}, "TotalQuality": {"headgroup": 0.6712846859949648, "tails": 0.690749023825783, "total": 0.6842609112155102, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270803004, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 675, "path": "1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/"}}, {"POPC": {"sn-1": 0.6284562312631343, "sn-2": 0.8943727202817567, "headgroup": 0.5436974716429909, "total": 0.6888421410626272}, "TotalQuality": {"headgroup": 0.5436974716429909, "tails": 0.7614144757724455, "total": 0.6888421410626272, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270649488, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 708, "path": "8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/"}}, {"POPC": {"sn-1": 0.7435965397878104, "sn-2": 0.4175893184737945, "headgroup": 0.6489617047015016, "total": 0.6033825209877022}, "TotalQuality": {"headgroup": 0.6489617047015016, "tails": 0.5805929291308024, "total": 0.6033825209877022, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2022717280, "TRJLENGTH": 300020.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 573, "path": "995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/"}}, {"TotalQuality": {"FFQuality": 0.5729999999999957}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref.gro"]], "TRAJECTORY_SIZE": 1345435480, "TRJLENGTH": 200020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 204, "path": "d82/264/d8226460aca0364206b6167d9785260d71e1c98c/69a1d139b81c429400906f515200e4940d811721/"}}, {"TotalQuality": {"FFQuality": 0.5729999999999957}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_313K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref.gro"]], "TRAJECTORY_SIZE": 674250236, "TRJLENGTH": 100020.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 405, "path": "4e4/d45/4e4d45f15fc334edfa725ef670c7ec1f86589d3e/247e995fe4c17b8643ee8c9fb6760a383f65f024/"}}, {"TotalQuality": {"FFQuality": 0.5729999999999957}, "system": {"DOI": "10.5281/zenodo.1020709", "SOFTWARE": "gromacs", "TRJ": [["trajectory.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli", "SYSTEM": "72POPC_2234SOL_313K", "SOFTWARE_VERSION": null, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["run.cpt"]], "LOG": [["run.log"]], "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 445474608, "TRJLENGTH": 73580.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 584, "path": "6c3/ca7/6c3ca7e1ad7705f7acf41f8d4165af31327259f9/77d781e4e8b5f51c484e44cd7b6022f7794bf02d/"}}, {"POPS": {"sn-1": 0.611364394341274, "sn-2": 0.49437577657106274, "headgroup": 0.1251881110171467, "total": 0.4103094273098278}, "TotalQuality": {"headgroup": 0.1251881110171467, "tails": 0.5528700854561683, "total": 0.4103094273098278, "FFQuality": 0.6000000000000005}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153469664, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 473, "path": "351/942/3519421ff6c7df40e1da7ac6b6e9ea4d06c911ca/1419f364222a22aadc90d4ec0963e18173e1df2a/"}}, {"TotalQuality": {"FFQuality": 0.6257999999999986}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_small.xtc"]], "TPR": [["CHOL8_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 4000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [8, 8]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL20_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_small.cpt"]], "LOG": null, "TOP": [["CHOL8_small.top"]], "TRAJECTORY_SIZE": 80216928, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 21760, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 702, "path": "2f6/ef0/2f6ef0068ae0319e0f4b6f860e8d843421b286bd/685f534cf530904ae20f49c0d371b30ea71ff383/"}}, {"POPC": {"sn-1": 0.7008733814974387, "sn-2": 0.7550935357323754, "headgroup": 0.6958757385395111, "total": 0.7172808852564417}, "TotalQuality": {"headgroup": 0.6958757385395111, "tails": 0.727983458614907, "total": 0.7172808852564417, "FFQuality": 0.6450000000000011}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1096646056, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 658, "path": "7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/"}}, {"POPC": {"sn-1": 0.860935606421904, "sn-2": 0.5543768698710054, "headgroup": 0.5765675618815195, "total": 0.6639600127248096}, "TotalQuality": {"headgroup": 0.5067488336849292, "tails": 0.6219634905584075, "total": 0.5835586049339148, "FFQuality": 0.6452499999999972}, "system": {"DOI": "10.5281/zenodo.3870998", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [73, 47]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "120POPC_8CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 211099824, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28576, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 566, "path": "c85/989/c859898a52a7f5008ecdaa6543f04b293ed846be/1c422966f33deaa912c3b8cc38f39115b4e0e3a4/"}}, {"POPS": {"sn-1": 0.3465197905713602, "sn-2": 0.4338799296402509, "headgroup": 0.20361152690923667, "total": 0.32800374904028257}, "TotalQuality": {"headgroup": 0.20361152690923667, "tails": 0.39019986010580554, "total": 0.32800374904028257, "FFQuality": 0.7000000000000006}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153544216, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 535, "path": "287/d83/287d83b5b1cc07c2f7dc5f54a8d74227fc6fc3e2/8cad21af3da1756eeb92edb2ab27873891de645d/"}}, {"TotalQuality": {"FFQuality": 0.7020000000000026}, "system": {"DOI": "10.5281/zenodo.14591", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"DPPC": "GROMOS53A6L_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCGROMOS53A6L.yaml", "COUNT": [40, 88]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5841}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": "dx.doi.org/10.1002/jcc.21396", "AUTHORS_CONTACT": "Fuchs, Patrick F.J.", "SYSTEM": "128DPPC_5841SOL_323K", "SOFTWARE_VERSION": "4.0.7", "FF": "Poger GROMOS 53A6_L; Reaction Field for computing electrostatics", "FF_SOURCE": "dx.doi.org/10.1002/jcc.21396", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["example_lipids.top"]], "GRO": [["em.gro"]], "TRAJECTORY_SIZE": 174398092, "TRJLENGTH": 100050.00763320923, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 23923, "DATEOFRUNNING": "13/04/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 545, "path": "939/034/939034209c124cb6cb99baf9f942adb2d65d44de/ca780a3c0bbfe18d17e0dc480a4f71520f70eca9/"}}, {"TotalQuality": {"FFQuality": 0.7257999999999987}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_medium.xtc"]], "TPR": [["CHOL8_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 16000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [32, 32]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL20_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_medium.cpt"]], "LOG": null, "TOP": [["CHOL8_medium.top"]], "TRAJECTORY_SIZE": 323708180, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 87040, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 687, "path": "f22/76d/f2276d44a27ada33b2326df41b2efb2c11eb8858/0b38528bf0ba9219523d4b17babddb3f28129873/"}}, {"TotalQuality": {"FFQuality": 0.7257999999999987}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_large.xtc"]], "TPR": [["CHOL8_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 64000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [128, 128]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL20_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_large.cpt"]], "LOG": null, "TOP": [["CHOL8_large.top"]], "TRAJECTORY_SIZE": 1311023880, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 348160, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 691, "path": "492/100/492100cdfee39e4b427f1f4563c635839b40c2a4/b14f6e506122f9754896c3edb69f0fa9075272fb/"}}, {"POPC": {"sn-1": 0.8154162029924629, "sn-2": 0.5047948193931143, "headgroup": 0.025250535573208766, "total": 0.44848718598626197}, "TotalQuality": {"headgroup": 0.022192853531140515, "tails": 0.5801708594467868, "total": 0.39417819080823807, "FFQuality": 0.754750000000004}, "system": {"DOI": "10.5281/zenodo.4643899", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [60, 60]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 7290}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "8CHOL_120POPC_7290SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3402320328, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 28342, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/2"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/2"}, "ID": 305, "path": "b16/7e2/b167e26f39a390c69bc605c2217f732d854c6395/f5de1720a24e1896cf96afc94fc4ef028adc47d0/"}}, {"POPC": {"sn-1": 0.549503376601991, "sn-2": 0.829393543150745, "headgroup": 0.5376613012425476, "total": 0.6388527403317612}, "TotalQuality": {"headgroup": 0.5376613012425476, "tails": 0.6894484598763679, "total": 0.6388527403317612, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67093756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 664, "path": "3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/"}}, {"POPC": {"sn-1": 0.25328978176934624, "sn-2": 0.4158128088715165, "headgroup": 0.17404554178734213, "total": 0.2810493774760683}, "TotalQuality": {"headgroup": 0.17404554178734213, "tails": 0.3345512953204314, "total": 0.2810493774760683, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.6656031", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "ChiuGromos_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCchiuGromos.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/ohs/NMRlipids/temp/", "PUBLICATION": "http://dx.doi.org/10.1021/jp807056c", "AUTHORS_CONTACT": "Ollila Samuli", "SYSTEM": "128POPC_3552SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Chiu Gromos", "FF_SOURCE": "http://dx.doi.org/10.1021/jp807056c", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "GRO": [["popcRUN2.gro"]], "TRAJECTORY_SIZE": 2078455608, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "29/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 422, "path": "ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/"}}, {"POPC": {"sn-1": 0.5379921639420613, "sn-2": 0.43384854980633947, "headgroup": 0.647259036159231, "total": 0.5396999166358772}, "TotalQuality": {"headgroup": 0.647259036159231, "tails": 0.4859203568742004, "total": 0.5396999166358772, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2018076352, "TRJLENGTH": 300000.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 43, "path": "821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/"}}, {"TotalQuality": {"FFQuality": 0.7979999999999987}, "system": {"DOI": "10.5281/zenodo.7476579", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["start.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 323, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCcharmm.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8928}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": "https://doi.org/10.1021/acs.jctc.1c00951", "AUTHORS_CONTACT": "Ollila, O. H. Samuli", "SYSTEM": "DPPC_SOL_323K", "SOFTWARE_VERSION": null, "FF": "CHARMM36-LJPME", "FF_SOURCE": null, "FF_DATE": null, "CHK": [["trajCORRECT2.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 7080529532, "TRJLENGTH": 300000.0, "NUMBER_OF_ATOMS": 64224, "DATEOFRUNNING": "23/12/2022", "TYPEOFSYSTEM": "lipid bilayer", "ID": 728, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "path": "c67/a60/c67a6003fec136c382187dddcd9782fd9dfe17e5/c67a6003fec136c382187dddcd9782fd9dfe17e5/"}}, {"POPE": {"sn-1": 0.5293367640199336, "sn-2": 0.2679880618599914, "headgroup": 0.05932663974677594, "total": 0.2855504885422337}, "TotalQuality": {"headgroup": 0.05932663974677594, "tails": 0.3986624129399625, "total": 0.2855504885422337, "FFQuality": 0.7999999999999952}, "system": {"DOI": "10.5281/zenodo.7602770", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["step3_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 10, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude1.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 5040}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude", "FF_SOURCE": "initial structures from CHARMM-GUI", "FF_DATE": "Dec20222", "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 8179881760, "TRJLENGTH": 360000.0, "NUMBER_OF_ATOMS": 51408, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 731, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "208/241/208241f86895519f5cc67cbea2131b7b265b6ec3/208241f86895519f5cc67cbea2131b7b265b6ec3/"}}, {"POPS": {"sn-1": 0.028117999368823664, "sn-2": 0.34316309803384876, "headgroup": 0.13639764889169784, "total": 0.1692262487647901}, "TotalQuality": {"headgroup": 0.13639764889169784, "tails": 0.1856405487013362, "total": 0.1692262487647901, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1487906", "SOFTWARE": "gromacs", "TRJ": [["lipid17_ff99-ions_298K.xtc"]], "TPR": [["lipid17_ff99-ions_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and ff99 ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["lipid17_ff99-ions_298K.cpt"]], "LOG": null, "TOP": [["lipid17_ff99-ions_298K.top"]], "GRO": [["lipid17_ff99-ions_298K.gro"]], "TRAJECTORY_SIZE": 3652448252, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "10/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 521, "path": "12a/1ec/12a1ecac877f46809c4377d1e8fb72977396ad94/6149c1c887124543c661efab6619943bf59e7de5/"}}, {"POPS": {"sn-1": 0.10949377248214291, "sn-2": 0.1388224977625784, "headgroup": 0.262116276747413, "total": 0.1701441823307114}, "TotalQuality": {"headgroup": 0.262116276747413, "tails": 0.12415813512236065, "total": 0.1701441823307114, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 164967492, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 263, "path": "3f8/a6e/3f8a6eeb44aaeaff5c00d157ed0938d2e0d94048/48f5c2a60215696e2234f1a33488b1215e32e2cc/"}}, {"POPS": {"sn-1": 0.6305239950308484, "sn-2": 0.469904500573233, "headgroup": 0.21372540024398964, "total": 0.4380512986160237}, "TotalQuality": {"headgroup": 0.21372540024398964, "tails": 0.5502142478020408, "total": 0.4380512986160237, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153482484, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 597, "path": "154/32a/15432a86e2fe83bbb98801da6790567ae983fe58/de431264bc7ef1a732d76af339ef2bbf06bda33c/"}}, {"POPS": {"sn-1": 0.5609154268290862, "sn-2": 0.5309043807527105, "headgroup": 0.15249268294406695, "total": 0.4147708301752879}, "TotalQuality": {"headgroup": 0.15249268294406695, "tails": 0.5459099037908983, "total": 0.4147708301752879, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153468580, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 425, "path": "d0a/acf/d0aacf2392a074c84c540c30058708ec75394c32/64c2fa23c30e1f8471d6686ac85846875094a9d4/"}}, {"TotalQuality": {"FFQuality": 0.8199999999999985}, "system": {"DOI": "10.5281/zenodo.2605546", "SOFTWARE": "gromacs", "TRJ": [["dmpc128-200ns.trr"]], "TPR": [["dmpc128-200ns.tpr"]], "PREEQTIME": 52, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"DMPC": "BergerGROMOS53A6_DMPC"}, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCBergerGROMOS53A6.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3655}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Karttunen, Mikko", "SYSTEM": "128DMPC_3655SOL_323K", "SOFTWARE_VERSION": null, "FF": "Berger lipids + Gromos 53A6", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["dmpc128-200ns.cpt"]], "LOG": null, "TOP": null, "GRO": [["dmpc128-200ns.gro"]], "TRAJECTORY_SIZE": 809588592, "TRJLENGTH": 200100.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 16853, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/19"}, "ID": 147, "path": "c4e/397/c4e3979e2f256025713e625bac872e39b9333735/dee62d31f49ab18da7c2966ddb8d439d3fa77072/"}}, {"POPC": {"sn-1": 0.4895383353645429, "sn-2": 0.5320720124448228, "headgroup": 0.5026965249099482, "total": 0.508102290906438}, "TotalQuality": {"headgroup": 0.5026965249099482, "tails": 0.5108051739046828, "total": 0.508102290906438, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc2ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217716996, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 749, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/"}}, {"POPC": {"sn-1": 0.6008235148072287, "sn-2": 0.5733148488483952, "headgroup": 0.6289550445672022, "total": 0.6010311360742754}, "TotalQuality": {"headgroup": 0.6289550445672022, "tails": 0.587069181827812, "total": 0.6010311360742754, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc3ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217463352, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 752, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/"}}, {"POPC": {"sn-1": 0.38874463155119227, "sn-2": 0.29067194202966384, "headgroup": 0.6151802485119714, "total": 0.43153227403094246}, "TotalQuality": {"headgroup": 0.6151802485119714, "tails": 0.3397082867904281, "total": 0.43153227403094246, "FFQuality": 0.8550000000000002}, "system": {"DOI": "10.5281/zenodo.30898", "SOFTWARE": "gromacs", "TRJ": [["0m_popc_amb_100_200ns.xtc"]], "TPR": [["run_200ns_gpu.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Girych Mykhailo; Ollila O. H. Samuli", "SYSTEM": "128POPC_5120SOL_298K", "SOFTWARE_VERSION": "5.0.3", "FF": "Lipid14 with Verlet scheme", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 1205630200, "TRJLENGTH": 100010.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 30, "path": "eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/"}}, {"POPC": {"sn-1": 0.7649770617868402, "sn-2": 0.8866428019676881, "headgroup": 0.011239278501510883, "total": 0.5542863807520131}, "TotalQuality": {"headgroup": 0.011239278501510883, "tails": 0.8258099318772641, "total": 0.5542863807520131, "FFQuality": 0.878000000000001}, "system": {"AUTHORS_CONTACT": "Hanne Antila ()", "FF_DATE": "?/?/????", "SYSTEM": "Berger_POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "UNITEDATOM_DICT": null, "PUBLICATION": "??", "NUMBER_OF_ATOMS": 65330, "FFSOL": "SPC", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "https://zenodo.org/record/1402417/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 10342, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 100, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 29078150944, "SOFTWARE_VERSION": "Gpu_version_2020.1", "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.4537207", "DATEOFRUNNING": "01/10/2021", "TPR": [["protonated.tpr"]], "TRJ": [["prottraj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 151, "path": "102/dfa/102dfa390326acd775347b1d703ccfa85e033cd8/1ad80d5d253e861f01d8f16e0d1590c6ef962916/"}}, {"POPC": {"sn-1": 0.13387055180441257, "sn-2": 0.5268453111879294, "headgroup": 0.642008287411336, "total": 0.43424138346789265}, "TotalQuality": {"headgroup": 0.642008287411336, "tails": 0.330357931496171, "total": 0.43424138346789265, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.5734452", "SOFTWARE": "gromacs", "TRJ": [["popcRUN4.trr"]], "TPR": [["popcRUN4.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgaff.yaml", "COUNT": [63, 63]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3948}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "126POPC_3948SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc4.top"]], "TRAJECTORY_SIZE": 2221175832, "TRJLENGTH": 32210.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28728, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 602, "path": "752/7ec/7527ecdcca76b1db5593639e4e84069b65570f68/5fe5e17ca65737161140a6149290095af1f7056f/"}}, {"TotalQuality": {"FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_303_medium.xtc"]], "TPR": [["DOPC_303_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DOPC_12800SOL_303K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_303_medium.cpt"]], "LOG": null, "TOP": [["DOPC_medium.top"]], "GRO": [["DOPC_303_medium.gro"]], "TRAJECTORY_SIZE": 271793404, "TRJLENGTH": 1001000.0, "TEMPERATURE": 303.15, "NUMBER_OF_ATOMS": 73728, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 551, "path": "1ef/206/1ef20600128744e801bca89047de22964acd3e9d/edbe8c7309de6bdb695c6fc59615b8c5488ab91b/"}}, {"TotalQuality": {"FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_303_large.xtc"]], "TPR": [["DOPC_303_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DOPC_51200SOL_303K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_303_large.cpt"]], "LOG": null, "TOP": [["DOPC_large.top"]], "GRO": [["DOPC_303_large.gro"]], "TRAJECTORY_SIZE": 1103759636, "TRJLENGTH": 1001000.0, "TEMPERATURE": 303.15, "NUMBER_OF_ATOMS": 294912, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 47, "path": "cca/1ef/cca1ef6b9eaa5c0d57028bd6f71119808fb34945/27ec2ac2b2c4d2791751d2139ea5f84871a295e2/"}}, {"POPC": {"sn-1": 0.2915488119579977, "sn-2": 0.528512948100503, "headgroup": 0.5203498991291883, "total": 0.4468038863958963}, "TotalQuality": {"headgroup": 0.5203498991291883, "tails": 0.41003088002925037, "total": 0.4468038863958963, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.7607436", "SOFTWARE": "openMM", "TRJ": [["wrapped_full.xtc"]], "PDB": [["step5.pdb"]], "PREEQTIME": 100, "TIMELEFTOUT": 100, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POP", "MAPPING": "mappingPOPCcharmmPolarizable.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SWM", "MAPPING": "mappingSWM4water.yaml", "COUNT": 6400}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "64POPC_6400SOL_303K", "SOFTWARE_VERSION": "7.5.0", "FF": "Charmm-Drude", "FF_SOURCE": null, "FF_DATE": "2021-02-23", "CHK": [["step5.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 12748843028, "TRJLENGTH": 500000.0, "NUMBER_OF_ATOMS": 56832, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 734, "path": "e97/2fb/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/"}}, {"TotalQuality": {"FFQuality": 0.9257999999999961}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_small.xtc"]], "TPR": [["CHOL8_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 4000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [8, 8]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL20_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL8_small.cpt"]], "LOG": null, "TOP": [["CHOL8_small.top"]], "TRAJECTORY_SIZE": 80201728, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 21760, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 692, "path": "4b3/86c/4b386cc498c5e540aa44e2123fa4720afc544428/a0c82b1035ff5fdbf8d443b90404ddeb3365d924/"}}, {"POPC": {"sn-1": 0.878720484990951, "sn-2": 0.8421509752170488, "headgroup": 0.009316585188385029, "total": 0.5767293484654616}, "TotalQuality": {"headgroup": 0.009316585188385029, "tails": 0.860435730104, "total": 0.5767293484654616, "FFQuality": 0.9450000000000014}, "system": {"DOI": "10.5281/zenodo.1402417", "SOFTWARE": "gromacs", "TRJ": [["md_dt100_OK_centered.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "UNITEDATOM_DICT": {"POPC": "Berger_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10342}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Bacle Am\u00e9lie; Fuchs Patrick F.J.", "SYSTEM": "256POPC_10342SOL_300K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["start.gro"]], "TRAJECTORY_SIZE": 489830056, "TRJLENGTH": 300100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 44338, "DATEOFRUNNING": "16/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 115, "path": "b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/"}}, {"POPC": {"sn-1": 0.4823450803434129, "sn-2": 0.6733127928381457, "headgroup": 0.6831924556324407, "total": 0.6129501096046664}, "TotalQuality": {"headgroup": 0.6831924556324407, "tails": 0.5778289365907793, "total": 0.6129501096046664, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207232304, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 98, "path": "74f/eeb/74feeb08b7b5b2dcf54639ef1c51b9d2c4731c81/17067c369e136d719304061da5b010059645e3bf/"}}, {"POPC": {"sn-1": 0.5092221294614236, "sn-2": 0.6500751596813316, "headgroup": 0.6693622786733372, "total": 0.6095531892720308}, "TotalQuality": {"headgroup": 0.6693622786733372, "tails": 0.5796486445713775, "total": 0.6095531892720308, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091851556, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 224, "path": "256/b0c/256b0c2225ce6947b66b5a32c878ab4a46eb4e1a/ac93914e3714a2bb315ba4bf75c9b4b3f9db6607/"}}, {"POPC": {"sn-1": 0.5060580861623903, "sn-2": 0.6641376709851813, "headgroup": 0.6798503745972617, "total": 0.6166820439149444}, "TotalQuality": {"headgroup": 0.6798503745972617, "tails": 0.5850978785737858, "total": 0.6166820439149444, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218516, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 554, "path": "764/ddd/764dddf7870cc2563bdb74f5b2812b1004ecb63b/bdd86df237be0af314ed4de8ddeb90252d3636af/"}}, {"POPC": {"sn-1": 0.525441005507562, "sn-2": 0.6399471560751602, "headgroup": 0.6823386067652367, "total": 0.615908922782653}, "TotalQuality": {"headgroup": 0.6823386067652367, "tails": 0.5826940807913611, "total": 0.615908922782653, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207248740, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 361, "path": "6d5/131/6d5131733214a5cdb69b1fa19d5e18a4b6694320/fac5ed76c777849ada7cde50ca64a6e06f0af9bc/"}}, {"POPC": {"sn-1": 0.4099528314222099, "sn-2": 0.5743260814738793, "headgroup": 0.6736515194711639, "total": 0.552643477455751}, "TotalQuality": {"headgroup": 0.6736515194711639, "tails": 0.4921394564480446, "total": 0.552643477455751, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091892540, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 310, "path": "5d3/ea3/5d3ea34ae3507e1e3332ae8796a6e9de530fd8e0/88949910e27ce2d96c8bb232b2b7647236920e31/"}}, {"POPC": {"sn-1": 0.5370672942742803, "sn-2": 0.6898582199448001, "headgroup": 0.6989747799191783, "total": 0.6419667647127529}, "TotalQuality": {"headgroup": 0.6989747799191783, "tails": 0.6134627571095402, "total": 0.6419667647127529, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218044, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 462, "path": "417/57f/41757fcae2788b4acce2e9b601bfa7c768e8e7b0/fbeaaf46fef02433daa4c430bec6db90de985429/"}}, {"POPC": {"sn-1": 0.4220413607082264, "sn-2": 0.5730426659740354, "headgroup": 0.6775658276517832, "total": 0.5575499514446817}, "TotalQuality": {"headgroup": 0.6775658276517832, "tails": 0.4975420133411309, "total": 0.5575499514446817, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207241656, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 99, "path": "bd9/801/bd98012f8548b7c22429790489240ca0e79aeb83/0fd7285aeef1d21f45deec3262aa06cd18f50df5/"}}, {"POPC": {"sn-1": 0.4669312035575053, "sn-2": 0.6519015813231679, "headgroup": 0.686139144130617, "total": 0.6016573096704301}, "TotalQuality": {"headgroup": 0.686139144130617, "tails": 0.5594163924403366, "total": 0.6016573096704301, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091855732, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 281, "path": "225/02e/22502e7ac9fc0c6b000bbaf11c853b15aea4da61/71e868c8cfd294df5b3678d9ce7401621825d218/"}}, {"TotalQuality": {"FFQuality": 1.0220000000000007}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_303_small.xtc"]], "TPR": [["DOPC_303_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DOPC_3200SOL_303K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_303_small.cpt"]], "LOG": null, "TOP": [["DOPC_small.top"]], "GRO": [["DOPC_303_small.gro"]], "TRAJECTORY_SIZE": 66993928, "TRJLENGTH": 1001000.0, "TEMPERATURE": 303.15, "NUMBER_OF_ATOMS": 18432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 316, "path": "25a/fb6/25afb68fd3cf91b95e9a62fb71909d688c5e430c/d6ae10a7d8827f65c7c10330d525deb73feff3d0/"}}, {"POPC": {"sn-1": 0.8315358516076383, "sn-2": 0.7838748436364104, "headgroup": 0.02439075020876, "total": 0.5466004818176029}, "TotalQuality": {"headgroup": 0.02439075020876, "tails": 0.8077053476220244, "total": 0.5466004818176029, "FFQuality": 1.0450000000000015}, "system": {"AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "FF_DATE": "?/?/????", "SYSTEM": "POPC_T298K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA"}, "PUBLICATION": "Ferreira et al. Phys. Chem. Chem. Phys., 2013,15, 1976-1989", "FFSOL": "SPC", "NUMBER_OF_ATOMS": 28526, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "COMPOSITION": {"POPC": {"NAME": "PLA", "COUNT": [64, 64], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 7290, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 50010.0, "TRAJECTORY_SIZE": 3424404744, "SOFTWARE_VERSION": 4.5, "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 270, "DOI": "10.5281/zenodo.4643875", "DATEOFRUNNING": "01/10/2021", "TPR": [["popc407.tpr"]], "TRJ": [["traj.trr"]], "TOP": [["topol.top"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 497, "path": "b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/"}}, {"POPC": {"sn-1": 0.43080916026657096, "sn-2": 0.5516555625831702, "headgroup": 0.6922261392259066, "total": 0.5582302873585493}, "TotalQuality": {"headgroup": 0.6922261392259066, "tails": 0.4912323614248706, "total": 0.5582302873585493, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207239596, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 123, "path": "bcf/4b1/bcf4b194b7312e8a2e8001a271bc4e6f1a7ec02d/23bf9b7088bceeb0d6a99884d4bc9acfd8dd60c4/"}}, {"POPC": {"sn-1": 0.39907407380517085, "sn-2": 0.5336123868723649, "headgroup": 0.6820185174176149, "total": 0.5382349926983836}, "TotalQuality": {"headgroup": 0.6820185174176149, "tails": 0.4663432303387679, "total": 0.5382349926983836, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207242644, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 301, "path": "bfa/add/bfaadd3db34555a7cb9c66667493f5b534350c7d/3932a021491cd526f760fe7b872b92c780a4cddc/"}}, {"POPC": {"sn-1": 0.4060751473623207, "sn-2": 0.4858766117404586, "headgroup": 0.6737721778392651, "total": 0.5219079789806814}, "TotalQuality": {"headgroup": 0.6737721778392651, "tails": 0.4459758795513896, "total": 0.5219079789806814, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091881264, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 541, "path": "743/c36/743c36ad0b4bad2cd26b7abd2ff584f49613424e/dcb93acdf33d8c5ac48ade40e4563f0842c3aa9e/"}}, {"POPC": {"sn-1": 0.4092506885005821, "sn-2": 0.60393530761107, "headgroup": 0.6718898756183737, "total": 0.561691957243342}, "TotalQuality": {"headgroup": 0.6718898756183737, "tails": 0.506592998055826, "total": 0.561691957243342, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4880, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 9516947148, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc.tpr"]], "TRJ": [["popc.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 433, "path": "5fc/43a/5fc43ad145381cb3771e74353a36856ff8e65d2f/a17d97babec638e6f00c218e2582afa04e6ae5d4/"}}, {"POPC": {"sn-1": 0.396009644198466, "sn-2": 0.48199612752737386, "headgroup": 0.6654416524242291, "total": 0.5144824747166896}, "TotalQuality": {"headgroup": 0.6654416524242291, "tails": 0.4390028858629199, "total": 0.5144824747166896, "FFQuality": 1.1220000000000008}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["traj_comp.xtc"]], "TIMELEFTOUT": 20, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3474863", "TRAJECTORY_SIZE": 6035770840, "TPR": [["mdrun.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 500010.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 428, "path": "b4f/866/b4f866c0dabffa6cd891e91841591d46590f34aa/a231c358dd8c0b7bb4cf558ccdbf022373354a9a/"}}, {"POPC": {"sn-1": 0.41168254116810904, "sn-2": 0.4350470456778178, "headgroup": 0.6858588261062053, "total": 0.5108628043173774}, "TotalQuality": {"headgroup": 0.6858588261062053, "tails": 0.4233647934229634, "total": 0.5108628043173774, "FFQuality": 1.1220000000000008}, "system": {"DOI": "10.5281/zenodo.3434396", "SOFTWARE": "gromacs", "TRJ": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.xtc"]], "TPR": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Nencini, Ricky", "SYSTEM": "200POPC_9000SOL_303K_noNBFIX", "SOFTWARE_VERSION": null, "FF": "CHARMM36 noNBFIX", "FFSOL": "TIP3P", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.cpt"]], "LOG": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.log"]], "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 591921152, "TRJLENGTH": 297500.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 53800, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 90, "path": "f31/0bd/f310bd1589844f2402c3096357d1ba41b57d8829/07ade0eade753c9826df16a5e5707e5db67f44d8/"}}, {"POPC": {"sn-1": 0.411746825021758, "sn-2": 0.5664888978826771, "headgroup": 0.6649023942169509, "total": 0.5477127057071286}, "TotalQuality": {"headgroup": 0.6649023942169509, "tails": 0.4891178614522176, "total": 0.5477127057071286, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207254544, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 70, "path": "d87/a78/d87a78ec32678473762aebb21acac182b28dd9dc/f03ec6ba87add363b18d0fff9c03213bcafa3753/"}}, {"TotalQuality": {"FFQuality": 1.1354999999999948}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_large.xtc"]], "TPR": [["CHOL4_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [63, 65]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 57600}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024POPC_128CHOL_57600SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_large.cpt"]], "LOG": null, "TOP": [["CHOL4_large.top"]], "GRO": [["CHOL4_large.gro"]], "TRAJECTORY_SIZE": 1194524540, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 319488, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 426, "path": "c17/59d/c1759dd2351b303be2f9acde5b8e9dcd7eaf22b1/9e4948f45157c1c4efd364b200f56b244d29e012/"}}, {"TotalQuality": {"FFQuality": 1.1354999999999948}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_medium.xtc"]], "TPR": [["CHOL4_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [15, 17]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 14400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256POPC_32CHOL_14400SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_medium.cpt"]], "LOG": null, "TOP": [["CHOL4_medium.top"]], "GRO": [["CHOL4_medium.gro"]], "TRAJECTORY_SIZE": 294067972, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 79872, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 119, "path": "954/9cc/9549cc0d99530a33f0198dc6478b25fd33e67353/2f29dd26de3bf65ccb9a8785141dd44e5eb7c660/"}}, {"TotalQuality": {"FFQuality": 1.1729999999999963}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_313_large.xtc"]], "TPR": [["DOPC_313_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DOPC_51200SOL_313K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_313_large.cpt"]], "LOG": null, "TOP": [["DOPC_large.top"]], "GRO": [["DOPC_313_large.gro"]], "TRAJECTORY_SIZE": 1103752332, "TRJLENGTH": 1001000.0, "TEMPERATURE": 313.15, "NUMBER_OF_ATOMS": 294912, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 504, "path": "bda/dad/bdadad9052cdba579a5d20ad8ca47e47438e3ea0/87fcf2dac21c99fc7af3a31e9fa111d0890b3d61/"}}, {"TotalQuality": {"FFQuality": 1.1729999999999963}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_313_medium.xtc"]], "TPR": [["DOPC_313_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DOPC_12800SOL_313K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_313_medium.cpt"]], "LOG": null, "TOP": [["DOPC_medium.top"]], "GRO": [["DOPC_313_medium.gro"]], "TRAJECTORY_SIZE": 271789616, "TRJLENGTH": 1001000.0, "TEMPERATURE": 313.15, "NUMBER_OF_ATOMS": 73728, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 598, "path": "5f5/a7d/5f5a7de2397ac23ec9394001c118a71837f2fe57/d65f3b39967303df2c9df3f45cd3b591d9140b48/"}}, {"POPC": {"sn-1": 0.26540403605200147, "sn-2": 0.11675622323781035, "headgroup": 0.0647363069749163, "total": 0.14896552208824268}, "CHOL": {"headgroup": NaN, "tail": 0.17393219317717298, "total": 0.17393219317717298}, "TotalQuality": {"headgroup": 0.016184076743729073, "tails": 0.09125308070551971, "total": 0.08072442881635392, "FFQuality": 1.185799999999998}, "system": {"DOI": "10.5281/zenodo.4537794", "SOFTWARE": "gromacs", "TRJ": [["prod.xtc"]], "TPR": [["prod.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_POPC", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 20480}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "256POPC_256CHOL_20480SOL_303K_Berger", "SOFTWARE_VERSION": "Gpu-version 2020.1", "FF": "Berger", "FF_SOURCE": "https://zenodo.org/record/13285", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 36993890772, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 82176, "DATEOFRUNNING": "17/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 59, "path": "47b/bc6/47bbc6850bfeb294257b895017d8121a3db43510/1f6f2676b102f0c972acc567b952f3189582cdab/"}}, {"TotalQuality": {"FFQuality": 1.197999999999999}, "system": {"DOI": "10.5281/zenodo.13287", "SOFTWARE": "gromacs", "TRJ": [["mdnew.xtc"]], "TPR": [["mdnew.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "M\u00e4\u00e4tt\u00e4, Jukka", "SYSTEM": "128DPPC_3840SOL_323K", "SOFTWARE_VERSION": "4.6.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["sample.top"]], "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCslipid.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 3840}}, "TRAJECTORY_SIZE": 310823492, "TRJLENGTH": 150050.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 28160, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 463, "path": "483/c12/483c128ed18bf2038ea06f46aa4087d174bd7ec5/b974806c63403e6b666cfc8b0fbc2fc71bc1291f/"}}, {"POPS": {"sn-1": 0.06913956248435528, "sn-2": 0.10447266932006419, "headgroup": 0.22475135745320085, "total": 0.13278786308587345}, "TotalQuality": {"headgroup": 0.22475135745320085, "tails": 0.08680611590220974, "total": 0.13278786308587345, "FFQuality": 1.1999999999999984}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 164953508, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 367, "path": "1e2/cdc/1e2cdc704d134725e6123404faccf98a7019ff0a/48fd79496a57492cc2d7b7346e3160cae424e7b4/"}}, {"POPC": {"sn-1": 0.354144040309995, "sn-2": 0.47933283528381715, "headgroup": 0.6473793753840387, "total": 0.4936187503259503}, "TotalQuality": {"headgroup": 0.6473793753840387, "tails": 0.4167384377969061, "total": 0.4936187503259503, "FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72POPC_2239SOL_303K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 16365, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2239, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 303543904, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 144, "path": "7cf/9df/7cf9df0cc6fe319d93e3f5635b2c6b517513cbf5/b1e8bdfc572caaf640f503bff2726ed0a1a793a3/"}}, {"TotalQuality": {"FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Melcr, Josef", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.15, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["step7_11.cpt"]], "TRJLENGTH": 60010.0, "TRAJECTORY_SIZE": 714047336, "SOFTWARE_VERSION": "5.1.2", "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 150, "DOI": "10.5281/zenodo.153944", "DATEOFRUNNING": "01/10/2021", "TPR": [["step7_11.tpr"]], "TRJ": [["step7_11_150-200ns.xtc"]], "LOG": [["step7_11.log"]], "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 563, "path": "cf4/038/cf4038c468bcdc08de31d430c456422fe5e7e0bc/6677606cb33c86fe79b9b9ba19e481f2d5388e1c/"}}, {"TotalQuality": {"FFQuality": 1.2355000000000005}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL4_small.xtc"]], "TPR": [["CHOL4_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3600}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_8CHOL_3600SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL4_small.cpt"]], "LOG": null, "TOP": [["CHOL4_small.top"]], "GRO": [["CHOL4_small.gro"]], "TRAJECTORY_SIZE": 72460932, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 19968, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/3"}, "ID": 109, "path": "184/43f/18443f90b28f87979d175f3da976d22153bfa22d/2e1eb3e3eca27e99b3de593698a31676c467e38d/"}}, {"POPC": {"sn-1": 0.37040273101027243, "sn-2": 0.3824518158975262, "headgroup": 0.6666608918231535, "total": 0.47317181291031735}, "TotalQuality": {"headgroup": 0.6666608918231535, "tails": 0.3764272734538993, "total": 0.47317181291031735, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_l.xtc"]], "TPR": [["POPC_l.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_L", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_l.cpt"]], "LOG": null, "TOP": [["POPC_l.top"]], "TRAJECTORY_SIZE": 1087448640, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 701, "path": "289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/"}}, {"POPC": {"sn-1": 0.34568601432542073, "sn-2": 0.39620797607857694, "headgroup": 0.6771446588856886, "total": 0.4730128830965621}, "TotalQuality": {"headgroup": 0.6771446588856886, "tails": 0.3709469952019988, "total": 0.4730128830965621, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.6336691", "SOFTWARE": "gromacs", "TRJ": [["centered-40-500ns.xtc"]], "TPR": [["production.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8880SOL_300K", "SOFTWARE_VERSION": 2019.5, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": null, "TRAJECTORY_SIZE": 9042621000, "TRJLENGTH": 460010.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53440, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 164, "path": "ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/"}}, {"POPC": {"sn-1": 0.3588002135981069, "sn-2": 0.40177512197730364, "headgroup": 0.6715931270216368, "total": 0.47738948753234905}, "TotalQuality": {"headgroup": 0.6715931270216368, "tails": 0.3802876677877053, "total": 0.47738948753234905, "FFQuality": 1.2550000000000006}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T300K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 63605, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9767, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["md_dt100_OK_centered.xtc"]], "TIMELEFTOUT": 50, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.1306800", "TRAJECTORY_SIZE": 702797300, "TPR": [["md.tpr"]], "POT": "K", "TEMPERATURE": 300.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 300100.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 558, "path": "a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/"}}, {"POPC": {"sn-1": 0.3311453779884296, "sn-2": 0.3557914742432265, "headgroup": 0.6571367795052931, "total": 0.44802454391231644}, "TotalQuality": {"headgroup": 0.6571367795052931, "tails": 0.34346842611582806, "total": 0.44802454391231644, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_m.xtc"]], "TPR": [["POPC_m.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_M", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_m.cpt"]], "LOG": null, "TOP": [["POPC_m.top"]], "TRAJECTORY_SIZE": 267767848, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 710, "path": "fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/"}}, {"TotalQuality": {"FFQuality": 1.2729999999999964}, "system": {"AUTHORS_CONTACT": "Ollila", "FF_DATE": null, "SYSTEM": "200POPC_9000SOL_313K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 313.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 53800, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [100, 100], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9000, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 20, "CPT": [["run.cpt"]], "TRJLENGTH": 200010.0, "TRAJECTORY_SIZE": 3979765856, "SOFTWARE_VERSION": 5, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4040423", "DATEOFRUNNING": "01/10/2021", "TPR": [["run.tpr"]], "TRJ": [["run.xtc"]], "LOG": [["run.log"]], "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 512, "path": "007/ed1/007ed172073ee268b07f29ecd413eb9de13a3d47/895cd634e9106b949e0c15cd8873592748b66fed/"}}, {"TotalQuality": {"FFQuality": 1.2729999999999964}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_313_small.xtc"]], "TPR": [["DOPC_313_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DOPC_3200SOL_313K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_313_small.cpt"]], "LOG": null, "TOP": [["DOPC_small.top"]], "GRO": [["DOPC_313_small.gro"]], "TRAJECTORY_SIZE": 66994100, "TRJLENGTH": 1001000.0, "TEMPERATURE": 313.15, "NUMBER_OF_ATOMS": 18432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/11"}, "ID": 396, "path": "89b/b82/89bb82ff4c5bcbb37f09acfdc4eb3f5d42e1b5da/4079b7a4deb02e8f7571a6769aa2c23296e0f117/"}}, {"POPC": {"sn-1": 0.16841229052615952, "sn-2": 0.23727839387497643, "headgroup": 0.0667080378266546, "total": 0.15746624074259685}, "CHOL": {"headgroup": NaN, "tail": 0.1705058193671692, "total": 0.1705058193671692}, "TotalQuality": {"headgroup": 0.01667700945666365, "tails": 0.0933377903919343, "total": 0.08199301502744151, "FFQuality": 1.285799999999998}, "system": {"DOI": "10.5281/zenodo.4643862", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10314}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "64CHOL_64POPC_10314SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "TRAJECTORY_SIZE": 4336587144, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 36126, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "ID": 299, "path": "f62/739/f627391cd6cddf82078a7a12c4cd22767535b6fe/d9c93bb0ae93ede37c230593a348691012519efc/"}}, {"POPE": {"sn-1": 0.5214772413154765, "sn-2": 0.2718539882856447, "headgroup": 0.5386091935287269, "total": 0.4439801410432827}, "TotalQuality": {"headgroup": 0.5386091935287269, "tails": 0.3966656148005606, "total": 0.4439801410432827, "FFQuality": 1.2999999999999985}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPE_310K", "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 35280, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"SOL": {"NAME": "TIP3", "COUNT": 5760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [72, 72], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 50, "TRJLENGTH": 500100.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.2641987", "TRAJECTORY_SIZE": 654088256, "TPR": [["POPE_C36_310K.tpr"]], "TRJ": [["POPE_C36_310K.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 430, "path": "2d4/61b/2d461bc9d828af155146162ef42438974e4cbeaf/c8ce4cc36ef6ec7a085cf011176a92d9d746a792/"}}, {"POPC": {"sn-1": 0.24341776874064247, "sn-2": 0.23465337167695463, "headgroup": 0.6569607038906903, "total": 0.37834394810276245}, "TotalQuality": {"headgroup": 0.6569607038906903, "tails": 0.23903557020879856, "total": 0.37834394810276245, "FFQuality": 1.322000000000001}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_0CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14066", "TRAJECTORY_SIZE": 902127456, "TPR": [["POPC_0CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 150700.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 612, "path": "edf/8a8/edf8a82ed02a87f84c14b740c90dfa718d3f7f8b/1048c4444299bb5adb360e7e17df2b616ab7a4fc/"}}, {"TotalQuality": {"FFQuality": 1.3359999999999983}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_323_medium.xtc"]], "TPR": [["DOPC_323_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DOPC_12800SOL_323K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_323_medium.cpt"]], "LOG": null, "TOP": [["DOPC_medium.top"]], "GRO": [["DOPC_323_medium.gro"]], "TRAJECTORY_SIZE": 271787648, "TRJLENGTH": 1001000.0, "TEMPERATURE": 323.15, "NUMBER_OF_ATOMS": 73728, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/12"}, "ID": 325, "path": "bde/036/bde036f1f732e8a257ce442f950948d34dd9497a/60ca3ae5ec8ac67a49f3bcba6cc37d12409489a0/"}}, {"TotalQuality": {"FFQuality": 1.3359999999999983}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_323_large.xtc"]], "TPR": [["DOPC_323_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DOPC_51200SOL_323K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_323_large.cpt"]], "LOG": null, "TOP": [["DOPC_large.top"]], "GRO": [["DOPC_323_large.gro"]], "TRAJECTORY_SIZE": 1103747084, "TRJLENGTH": 1001000.0, "TEMPERATURE": 323.15, "NUMBER_OF_ATOMS": 294912, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/12"}, "ID": 104, "path": "c3a/32e/c3a32e93b4713c8064ab4c5a998e56194927e0b1/30503ef30485f19bc2465c1245a1cf26de892fe5/"}}, {"POPC": {"sn-1": 0.07122484359997218, "sn-2": 0.4332085565518668, "headgroup": 0.0704831057642904, "total": 0.19163883530537648}, "TotalQuality": {"headgroup": 0.0704831057642904, "tails": 0.2522167000759195, "total": 0.19163883530537648, "FFQuality": 1.3550000000000006}, "system": {"DOI": "10.5281/zenodo.5997385", "SOFTWARE": "gromacs", "TRJ": [["run_150-500ns.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 150, "TIMELEFTOUT": 250, "UNITEDATOM_DICT": {"POPC": "GROMOSCKP_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgromos-ckp.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "SYSTEM": "POPC_298", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": "Lipidbook", "FF_DATE": "February 2022", "CPT": [["run.cpt"]], "TOP": [["topol.top"]], "GRO": [["run.gro"]], "TRAJECTORY_SIZE": 13249485536, "TRJLENGTH": 350010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "08/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 202, "path": "e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/"}}, {"TotalQuality": {"FFQuality": 1.4257999999999966}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_large.xtc"]], "TPR": [["CHOL8_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 64000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024POPC_256CHOL_64000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_large.cpt"]], "LOG": null, "TOP": [["CHOL8_large.top"]], "GRO": [["CHOL8_large.gro"]], "TRAJECTORY_SIZE": 1301605336, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 348160, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 88, "path": "c49/f73/c49f7373e5f014e7249177961c883f238e0ff95e/76053cce890ea85324bb74b299f63432f91f531b/"}}, {"POPC": {"sn-1": 0.1756466294371818, "sn-2": 0.37789399175205995, "headgroup": 0.6470851384243459, "total": 0.40020858653786257}, "TotalQuality": {"headgroup": 0.27867631449720365, "tails": 0.11919502634006622, "total": 0.1723554557257787, "FFQuality": 1.4290000000000025}, "system": {"DOI": "10.5281/zenodo.3871004", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [49, 35]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "84POPC_44CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 194760568, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 26416, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 421, "path": "d56/af7/d56af76f2bc3c77ecb6b255dd1e6e4a304621a22/98cde4f05842054793d2430b174329e176982042/"}}, {"TotalQuality": {"FFQuality": 1.4359999999999984}, "system": {"DOI": "10.5281/zenodo.6943086", "SOFTWARE": "gromacs", "TRJ": [["DOPC_323_small.xtc"]], "TPR": [["DOPC_323_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DOPC_3200SOL_323K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DOPC_323_small.cpt"]], "LOG": null, "TOP": [["DOPC_small.top"]], "GRO": [["DOPC_323_small.gro"]], "TRAJECTORY_SIZE": 66993576, "TRJLENGTH": 1001000.0, "TEMPERATURE": 323.15, "NUMBER_OF_ATOMS": 18432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/12"}, "ID": 547, "path": "a71/1f1/a711f1339b988a9e4268e6f598879fa581a51302/88f921d19a94ca3af98fe79d5079af15161350fc/"}}, {"POPC": {"sn-1": 0.3396737258905165, "sn-2": 0.33606884089431954, "headgroup": 0.6536421784502424, "total": 0.4431282484116928}, "TotalQuality": {"headgroup": 0.6536421784502424, "tails": 0.337871283392418, "total": 0.4431282484116928, "FFQuality": 1.4550000000000007}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_s.xtc"]], "TPR": [["POPC_s.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_S", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_s.cpt"]], "LOG": null, "TOP": [["POPC_s.top"]], "TRAJECTORY_SIZE": 66612348, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 678, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/"}}, {"TotalQuality": {"FFQuality": 1.4979999999999993}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector; Javanainen, Matti; Rissanen, Sami; Lolicato, Fabio", "FF_DATE": null, "SYSTEM": "512DPPC_20480SOL_325K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 325.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 128000, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [256, 256], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20480, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["DPPC_512_325K_md.cpt"]], "TRJLENGTH": 400000.0, "TRAJECTORY_SIZE": 1914769252, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36", "TOP": [["DPPC_512_325K_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.16254", "DATEOFRUNNING": "05/10/2021", "TPR": [["DPPC_512_325K_md.tpr"]], "TRJ": [["DPPC_512_325K_md_part0.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 87, "path": "174/c74/174c746e212577c63e6df6c6910b2e9a1d587241/6fb923ea75663dbeea13c0fa79015ae11dea9157/"}}, {"TotalQuality": {"FFQuality": 1.5020000000000033}, "system": {"DOI": "10.5281/zenodo.13934", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 30, "UNITEDATOM_DICT": {"DPPC": "Berger_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCberger.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "M\u00e4\u00e4tt\u00e4, Jukka", "SYSTEM": "72DPPC_2880SOL_323K_Berger", "SOFTWARE_VERSION": "4.6.6", "FF": "Berger-DPPC-98", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["md.gro"]], "TRAJECTORY_SIZE": 266441020, "TRJLENGTH": 60010.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 12240, "DATEOFRUNNING": "24/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 41, "path": "9ea/934/9ea93440f105cf86e2d9ce7c85339087d7080c7a/ad13ec526b21e9ce764d38d6279b1e535a61e55f/"}}, {"TotalQuality": {"FFQuality": 1.5200000000000047}, "system": {"DOI": "10.5281/zenodo.51635", "SOFTWARE": "gromacs", "TRJ": [["dmpc128W_21-130ns.xtc"]], "TPR": [["dmpc128W_1ns.tpr"]], "PREEQTIME": 20, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"DMPC": "Berger_DMPC"}, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCBergerGROMOS53A6.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5097}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/jp810233q; ISBN 978-952-60-3194-1", "AUTHORS_CONTACT": "Miettinen, Markus S.; Gurtovenko, Andrey A.", "SYSTEM": "128DMPC_5097SOL_323K_Berger", "SOFTWARE_VERSION": "3.x", "FF": "Berger", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["dmpc128W.top"]], "GRO": null, "WARNINGS": {"GROMACS_VERSION": "gromacs3"}, "TRAJECTORY_SIZE": 853617948, "TRJLENGTH": 110010.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 21179, "DATEOFRUNNING": "21/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/19"}, "ID": 501, "path": "88c/02d/88c02d2e58d6c59918f230e060130570e398071e/32ba461564dfbf8212488be80ddf109e3de23c1f/"}}, {"TotalQuality": {"FFQuality": 1.5257999999999967}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC20%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30056, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [12, 12], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [50, 50], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4960, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_20CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14067", "TRAJECTORY_SIZE": 1106631508, "TPR": [["POPC_20CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 610, "path": "6e8/031/6e803117ac69d06705e1f024f63ae7e324a0677b/788e5d78db0bd8aafdf3f1d1c0acc33cd7ad0a71/"}}, {"TotalQuality": {"FFQuality": 1.5257999999999967}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_medium.xtc"]], "TPR": [["CHOL8_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 16000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256POPC_64CHOL_16000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_medium.cpt"]], "LOG": null, "TOP": [["CHOL8_medium.top"]], "GRO": [["CHOL8_medium.gro"]], "TRAJECTORY_SIZE": 320362988, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 87040, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 72, "path": "c70/966/c70966a89d7579487035167bda3096a9ec0ba25f/a792ffbee10c8683ef44830a943d35139d1add6d/"}}, {"TotalQuality": {"FFQuality": 1.5257999999999967}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL8_small.xtc"]], "TPR": [["CHOL8_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [8, 8]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_16CHOL_4000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL8_small.cpt"]], "LOG": null, "TOP": [["CHOL8_small.top"]], "GRO": [["CHOL8_small.gro"]], "TRAJECTORY_SIZE": 78918180, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 21760, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/5"}, "ID": 525, "path": "618/168/6181681b59d71d00209c1e86fbb17a78ec0888dc/4864b319f81a2778a8068d475ad2dbf9687c2d27/"}}, {"TotalQuality": {"FFQuality": 1.5338999999999965}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_medium.xtc"]], "TPR": [["CHOL20_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 20800}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [80, 80]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL38_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_medium.cpt"]], "LOG": null, "TOP": [["CHOL20_medium.top"]], "TRAJECTORY_SIZE": 399074308, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 108544, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 694, "path": "510/12c/51012c474bca21c273cf9f98a616e17fdd5d6a70/a782edd245a4182888ec0357eac37570fd7f1a4a/"}}, {"TotalQuality": {"FFQuality": 1.5338999999999965}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_large.xtc"]], "TPR": [["CHOL20_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 83200}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [320, 320]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL38_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_large.cpt"]], "LOG": null, "TOP": [["CHOL20_large.top"]], "TRAJECTORY_SIZE": 1622189524, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 434176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 673, "path": "de2/a6c/de2a6c0a44b6ea3f66d48cd2c3a2078bef40e522/ba62d9fd00947450d5f4d4ff18e126f1c5f004d2/"}}, {"POPC": {"sn-1": 0.3173388942102483, "sn-2": 0.36283387828051594, "headgroup": 0.5815537830805559, "total": 0.4205755185237734}, "TotalQuality": {"headgroup": 0.5815537830805559, "tails": 0.3400863862453821, "total": 0.4205755185237734, "FFQuality": 1.5550000000000008}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_3200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "GRO": [["CHOL0_small.gro"]], "TRAJECTORY_SIZE": 31058232, "TRJLENGTH": 471000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 546, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/"}}, {"POPS": {"sn-1": 0.08354137554794926, "sn-2": 0.05691879776264358, "headgroup": 0.16586168603605084, "total": 0.10210728644888123}, "TotalQuality": {"headgroup": 0.16586168603605084, "tails": 0.07023008665529643, "total": 0.10210728644888123, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221942672, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 26, "path": "371/d53/371d534a1bb41fd81e137717e473e6916c9bbf70/7c24007a3d9cbe605a31999850e929ebfaf530f7/"}}, {"POPE": {"sn-1": 0.12493798795384692, "sn-2": 0.3522156361006782, "headgroup": 0.08503075007637345, "total": 0.18739479137696616}, "TotalQuality": {"headgroup": 0.08503075007637345, "tails": 0.23857681202726255, "total": 0.18739479137696616, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.4424292", "SOFTWARE": "gromacs", "TRJ": [["md_400_500.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "PE", "MAPPING": "mappingPOPElipid17.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "PE\u00d3N, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2020.1, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 25700881840, "TRJLENGTH": 100002.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 195, "path": "b58/0d1/b580d13983ed1b38cf975bc3f129c58bf05efd5a/244f4bc5e15f39de659fa2b13e30cd833084af44/"}}, {"POPC": {"sn-1": 0.32788269478669696, "sn-2": 0.2502291912416723, "headgroup": 0.5093404997167301, "total": 0.36248412858169976}, "TotalQuality": {"headgroup": 0.5093404997167301, "tails": 0.28905594301418464, "total": 0.36248412858169976, "FFQuality": 1.6220000000000012}, "system": {"AUTHORS_CONTACT": "Ollila O. H. Samuli and Miettinen, Markus", "FF_DATE": null, "SYSTEM": "72POPC_2242SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 16374, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2242, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 20005.0, "TRAJECTORY_SIZE": 1572777096, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["popc.top"]], "PREEQTIME": 10, "DOI": "10.5281/zenodo.13944", "DATEOFRUNNING": "01/10/2021", "TPR": [["popcRUN2.tpr"]], "TRJ": [["popcRUN2-3.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "WARNINGS": {"PBC": "z-jumps"}, "ID": 533, "path": "54b/650/54b6503812c7cd81137b04d302569bcd08aca03b/b56c1f05e72a73558cf1a7ac399a8420648399be/"}}, {"TotalQuality": {"FFQuality": 1.6338999999999966}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_large.xtc"]], "TPR": [["CHOL20_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 83200}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [320, 320]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL38_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_large.cpt"]], "LOG": null, "TOP": [["CHOL20_large.top"]], "TRAJECTORY_SIZE": 1634024844, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 434176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 670, "path": "dae/6ba/dae6bab0cffae15f50bb7f464260f27aeba72062/01781911d39fc463302c15129a24334c57676936/"}}, {"TotalQuality": {"FFQuality": 1.6338999999999966}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_medium.xtc"]], "TPR": [["CHOL20_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 20800}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [80, 80]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL38_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_medium.cpt"]], "LOG": null, "TOP": [["CHOL20_medium.top"]], "TRAJECTORY_SIZE": 403249016, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 108544, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 668, "path": "6d5/0e1/6d50e1333843d35d30bc8201a934539cae595d72/e5f6be84c833130b90c70d7fc612d0f85fcd8243/"}}, {"TotalQuality": {"FFQuality": 1.6979999999999995}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72DPPC_2188SOL_325K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 325.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 15924, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [36, 36], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2188, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["DPPC_72_325K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 294825836, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["DPPC_72_325K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["DPPC_72_325K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["DPPC_72_325K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 199, "path": "8b4/def/8b4defac09883665a8c2e32302d5080664fc77aa/f0b754bfeb545d99e3d319216c6894adbf27fee2/"}}, {"TotalQuality": {"FFQuality": 1.6979999999999995}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72DPPC_2880SOL_325K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 325.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 18000, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [36, 36], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2880, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["DPPC_72_325K_rmcomm_leaflets_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 332189196, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["DPPC_72_325K_rmcomm_leaflets_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["DPPC_72_325K_rmcomm_leaflets_md.tpr"]], "TRJ": [["DPPC_72_325K_rmcomm_leaflets_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 171, "path": "116/9a0/1169a0f959c9caac1671425c8ae4cd6e255dc49f/e0dbaa355f6b5faeeef73dd79514eb8364492a88/"}}, {"TotalQuality": {"FFQuality": 1.6979999999999995}, "system": {"DOI": "10.5281/zenodo.15550", "SOFTWARE": "gromacs", "TRJ": [["dppcRUN.trr"]], "TPR": [["dppcRUN.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"DPPC": {"NAME": "DPP", "MAPPING": "mappingDPPCGAFFlipid.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2197}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila Samuli; Retegan, Marius", "SYSTEM": "72DPPC_2197SOL_323K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["dppc.top"]], "TRAJECTORY_SIZE": 1915102944, "TRJLENGTH": 50010.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 15951, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 390, "path": "a3a/0de/a3a0ded0add42922c7cc7053c0ce04a1393babf8/29b917ed78df2dd6b117b3036c2c481e952185c9/"}}, {"TotalQuality": {"FFQuality": 1.6979999999999995}, "system": {"AUTHORS_CONTACT": "Ollila Samuli and Miettinen Markus", "FF_DATE": null, "SYSTEM": "72DPPC_2189SOL_323K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 323.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 15927, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": null, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [36, 36], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2189, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 25005.0, "TRAJECTORY_SIZE": 1912222368, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["dppc_c36.top"]], "PREEQTIME": 5, "DOI": "10.5281/zenodo.15549", "DATEOFRUNNING": "01/10/2021", "TPR": [["dppcRUN2.tpr"]], "TRJ": [["dppcRUN5-30ns.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 319, "path": "95c/736/95c7369066c86ec65669e86bf250814c3bdb6033/0f4d4825670af2e814557030787f14a3f376d6ea/"}}, {"POPS": {"sn-1": 0.05666022502601603, "sn-2": 0.08125340425145425, "headgroup": 0.26179165121537296, "total": 0.13323509349761442}, "TotalQuality": {"headgroup": 0.26179165121537296, "tails": 0.06895681463873514, "total": 0.13323509349761442, "FFQuality": 1.6999999999999988}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221970700, "TPR": [["for-md-CHARMM36_POPS_298K_v2.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 5, "path": "1b2/6e6/1b26e6c750b4f39c37770422cd4d3c40240cf111/995bc873b811ca09c916b47784fa33bb9d793732/"}}, {"POPE": {"sn-1": 0.14102640501680838, "sn-2": 0.07061046879003945, "headgroup": 0.529731082390685, "total": 0.24712265206584427}, "TotalQuality": {"headgroup": 0.529731082390685, "tails": 0.10581843690342391, "total": 0.24712265206584427, "FFQuality": 1.6999999999999988}, "system": {"AUTHORS_CONTACT": "ANTONIO PEON", "FF_DATE": null, "SYSTEM": "500POPE_25000SOL_310K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 310.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 137500, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"SOL": {"NAME": "SOL", "COUNT": 25000, "MAPPING": "mappingTIP3Pwater.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [250, 250], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100010.0, "TRAJECTORY_SIZE": 5088535084, "SOFTWARE_VERSION": 2018.3, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 400, "DOI": "10.5281/zenodo.3237461", "DATEOFRUNNING": "04/10/2021", "TPR": [["md_0.tpr"]], "TRJ": [["total_4_500.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 67, "path": "b7a/4c6/b7a4c62a0f6112eb07c99e3fe912bd5e55e1dca2/5e824ebda9f3c3341685c5aa5a3ff3ad7ead34f5/"}}, {"TotalQuality": {"FFQuality": 1.7338999999999993}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_small.xtc"]], "TPR": [["CHOL20_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 5200}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [20, 20]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL38_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_small.cpt"]], "LOG": null, "TOP": [["CHOL20_small.top"]], "TRAJECTORY_SIZE": 99090964, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 27136, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 688, "path": "f32/81d/f3281d1071b0644075df0156d7233bd1109e99dd/8788d2e0768fe7e7e9784d3990494716071c627c/"}}, {"TotalQuality": {"FFQuality": 1.7338999999999993}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_small.xtc"]], "TPR": [["CHOL20_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 5200}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [20, 20]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL38_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL20_small.cpt"]], "LOG": null, "TOP": [["CHOL20_small.top"]], "TRAJECTORY_SIZE": 99831404, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 27136, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 661, "path": "856/6fe/8566fe9ecc32415f1f3fe1b3ce8b4ef4f9b19a67/e022e9e0356a441dfd862555f70f576fdf640c8b/"}}, {"TotalQuality": {"FFQuality": 1.7517000000000005}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_small.xtc"]], "TPR": [["CHOL28_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 6000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [28, 28]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL47_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_small.cpt"]], "LOG": null, "TOP": [["CHOL28_small.top"]], "TRAJECTORY_SIZE": 113938668, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 30720, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 703, "path": "16c/24c/16c24c4c4afed59906a86d25720a8ca356278d2b/9def6374b2138ea6bf9165f9366ceea12cc98569/"}}, {"TotalQuality": {"FFQuality": 1.7517000000000005}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_large.xtc"]], "TPR": [["CHOL28_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 96000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [448, 448]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL47_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_large.cpt"]], "LOG": null, "TOP": [["CHOL28_large.top"]], "TRAJECTORY_SIZE": 1865169244, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 491520, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 682, "path": "9f8/6db/9f86db3af0f6d4f1bf7a96bb0d47f13d2ba24fe4/e64562e0bc9611297bfabf7aef34df897d72e5c9/"}}, {"TotalQuality": {"FFQuality": 1.7517000000000005}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_medium.xtc"]], "TPR": [["CHOL28_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 24000}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [112, 112]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_CHOL47_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_medium.cpt"]], "LOG": null, "TOP": [["CHOL28_medium.top"]], "TRAJECTORY_SIZE": 460270756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 122880, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 712, "path": "43e/a38/43ea38445266fcf9cca6cacb2331a09efcd123e0/0c14671bb338f2f09e32ccd0d375e0583d6db73f/"}}, {"POPC": {"sn-1": 0.7261071037843635, "sn-2": 0.4482255644523896, "headgroup": 0.5907176459190115, "total": 0.5883501047185883}, "TotalQuality": {"headgroup": 0.5907176459190115, "tails": 0.5871663341183766, "total": 0.5883501047185883, "FFQuality": 1.755000000000001}, "system": {"DOI": "10.5281/zenodo.8299506", "SOFTWARE": "gromacs", "TRJ": [["PurePOPC_md.xtc"]], "TPR": [["PurePOPC_md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Frankel, Patrick", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 4708052932, "TRJLENGTH": 200005.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "01/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 761, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/"}}, {"TotalQuality": {"FFQuality": 1.7979999999999996}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72DPPC_2880SOL_325K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 325.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 18000, "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"DPPC": {"NAME": "DPPC", "COUNT": [36, 36], "MAPPING": "mappingDPPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2880, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["DPPC_72_325K_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 332180872, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36", "TOP": [["DPPC_72_325K_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["DPPC_72_325K_md.tpr"]], "TRJ": [["DPPC_72_325K_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 438, "path": "1a0/b6e/1a0b6e4b7e964cb51a2166ffdec28a9628a66213/4cc5c88c00d71f3431d40ab68d66e10039b03155/"}}, {"POPS": {"sn-1": 0.07395889460496466, "sn-2": 0.07603625842040004, "headgroup": 0.1901771941469178, "total": 0.11339078239076084}, "TotalQuality": {"headgroup": 0.1901771941469178, "tails": 0.07499757651268235, "total": 0.11339078239076084, "FFQuality": 1.799999999999996}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221997532, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 292, "path": "310/972/310972e588b9d3b8bb3049c5a4ee1977889c6559/a4d8e0ad017d67cfb566b576d573778c671c4cba/"}}, {"TotalQuality": {"FFQuality": 1.9939999999999958}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DMPC_large.xtc"]], "TPR": [["DMPC_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DMPC_51200SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DMPC_large.cpt"]], "LOG": null, "TOP": [["DMPC_large.top"]], "GRO": [["DMPC_large.gro"]], "TRAJECTORY_SIZE": 1027080236, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 274432, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/20"}, "ID": 356, "path": "0d3/e47/0d3e47b449cd5550a51cf78f0f0c784c9d37ae58/471a61f2450461390a127a73f120f39b0b88b567/"}}, {"SM16": {"sn-1": 0.34122348267956315, "sn-2": NaN, "headgroup": NaN, "total": 0.34122348267956315}, "TotalQuality": {"headgroup": 0, "tails": 0.17061174133978158, "total": 0.34122348267956315, "FFQuality": 1.9999999999999962}, "system": {"DOI": "10.5281/zenodo.8338253", "SOFTWARE": "NAMD", "TRJ": [["traj_center.dcd"]], "PDB": [["struct.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 328.15, "COMPOSITION": {"SM16": {"NAME": "PSM", "MAPPING": "mappingSM16charmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": "Doktorova et al. 2020 J. Phys. Chem. B. article (DOI 10.1021/acs.jpcb.0c03389)", "AUTHORS_CONTACT": "Milka Doktorova", "SYSTEM": "PSM NAMD", "SOFTWARE_VERSION": null, "FF": "Charmm36", "FF_SOURCE": null, "FF_DATE": null, "TOP": null, "TRAJECTORY_SIZE": 3694041396, "TRJLENGTH": 287.16934554, "NUMBER_OF_ATOMS": 52400, "DATEOFRUNNING": "13/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 765, "EXPERIMENT": {"ORDERPARAMETER": {"SM16": {"10.1021/acs.jpcb.0c03389": "10.1021/acs.jpcb.0c03389/3"}}, "FORMFACTOR": "10.1021/acs.jpcb.0c03389/2"}, "path": "68d/39e/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/"}}, {"POPE": {"sn-1": 0.19055807920748685, "sn-2": 0.11832762516093763, "headgroup": 0.3723912361232323, "total": 0.22709231349721892}, "TotalQuality": {"headgroup": 0.3723912361232323, "tails": 0.15444285218421225, "total": 0.22709231349721892, "FFQuality": 2.0000000000000018}, "system": {"DOI": "10.5281/zenodo.8435138", "TRJ": [["SMALLG_pope-md313rfz-20ps.trr"]], "TPR": [["pope-md313rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5760}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "POPE(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["SMALLG_pope-md313rfz.cpt"]], "LOG": [["SMALLG_pope-md313rfz.log"]], "TOP": [["POPE.top"]], "TRAJECTORY_SIZE": 21689266080, "TRJLENGTH": 512240.0, "NUMBER_OF_ATOMS": 35280, "DATEOFRUNNING": "17/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 790, "path": "aef/442/aef4429d5c23dd3d6aea0683a552c7d8cbc787df/03c4667949377aca6116c541ee3a7a26c367d8eb/"}}, {"TotalQuality": {"FFQuality": 2.033899999999997}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_large.xtc"]], "TPR": [["CHOL20_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 83200}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [320, 320]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL38_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_large.cpt"]], "LOG": null, "TOP": [["CHOL20_large.top"]], "TRAJECTORY_SIZE": 1634081760, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 434176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 698, "path": "af2/1da/af21da6438fb2e1305dec6ef0a69e6148f11edfd/fdcab103936e99ce9736c2edca9650d783f466bc/"}}, {"TotalQuality": {"FFQuality": 2.033899999999997}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_small.xtc"]], "TPR": [["CHOL20_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5200}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [20, 20]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL38_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_small.cpt"]], "LOG": null, "TOP": [["CHOL20_small.top"]], "TRAJECTORY_SIZE": 99844408, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 27136, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 716, "path": "568/efe/568efe83b7ac0fa45bd7b3cd683f43b571d13115/b766113b1bec2f3668be2c82812c23164c42eeea/"}}, {"TotalQuality": {"FFQuality": 2.033899999999997}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_medium.xtc"]], "TPR": [["CHOL20_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 20800}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [80, 80]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL38_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_medium.cpt"]], "LOG": null, "TOP": [["CHOL20_medium.top"]], "TRAJECTORY_SIZE": 403263524, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 108544, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 679, "path": "235/4e2/2354e21ebaf1a3c1a91bbc39a81bb855a65156a2/5cf395674b97e6840d5f82366b39c1c2910a3e98/"}}, {"TotalQuality": {"FFQuality": 2.0517000000000007}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_medium.xtc"]], "TPR": [["CHOL28_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 24000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [112, 112]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL47_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_medium.cpt"]], "LOG": null, "TOP": [["CHOL28_medium.top"]], "TRAJECTORY_SIZE": 460241260, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 122880, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 699, "path": "b23/d28/b23d28fa4a500716f0af641a7b274ed74c0ed4af/e04e3b99e8e7fbce0a119c88df424c02eb6f2874/"}}, {"TotalQuality": {"FFQuality": 2.0517000000000007}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_large.xtc"]], "TPR": [["CHOL28_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 96000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [448, 448]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL47_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_large.cpt"]], "LOG": null, "TOP": [["CHOL28_large.top"]], "TRAJECTORY_SIZE": 1865067540, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 491520, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 671, "path": "ddb/6f6/ddb6f616802ccd84f18b979b61503f8361c1fb4b/8af44af412b5e63f797a8a9039eed3cea5a5936d/"}}, {"TotalQuality": {"FFQuality": 2.0517000000000007}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_small.xtc"]], "TPR": [["CHOL28_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6000}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLmacrog.yaml", "COUNT": [28, 28]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_CHOL47_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_small.cpt"]], "LOG": null, "TOP": [["CHOL28_small.top"]], "TRAJECTORY_SIZE": 113941384, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 30720, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 704, "path": "8a3/b23/8a3b239ccdf049fa51ffef3b436541da170b0b29/9ddacfe8666c6c43d77985ec2dcf5fd6d49dd452/"}}, {"POPC": {"sn-1": 0.6679042147478569, "sn-2": 0.4890189915313359, "headgroup": 0.5948170708760725, "total": 0.5839134257184218}, "TotalQuality": {"headgroup": 0.5948170708760725, "tails": 0.5784616031395964, "total": 0.5839134257184218, "FFQuality": 2.0550000000000015}, "system": {"DOI": "10.5281/zenodo.8411425", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Patrick Frankel", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 2354061808, "TRJLENGTH": 200010.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 792, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/"}}, {"TotalQuality": {"FFQuality": 2.094000000000001}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DMPC_medium.xtc"]], "TPR": [["DMPC_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DMPC_12800SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DMPC_medium.cpt"]], "LOG": null, "TOP": [["DMPC_medium.top"]], "GRO": [["DMPC_medium.gro"]], "TRAJECTORY_SIZE": 252761692, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 68608, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/20"}, "ID": 42, "path": "bc2/420/bc242096f452160a6e7f744e3892142c984dabd9/a66cb1920a2e35920730dcf1418628186140b583/"}}, {"TotalQuality": {"FFQuality": 2.094000000000001}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DMPC_small.xtc"]], "TPR": [["DMPC_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DMPC_3200SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DMPC_small.cpt"]], "LOG": null, "TOP": [["DMPC_small.top"]], "GRO": [["DMPC_small.gro"]], "TRAJECTORY_SIZE": 62269092, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/20"}, "ID": 510, "path": "c43/6f4/c436f42cfbf0bb88f186b19e35d4e8d19e1812f1/b8719385a1f6d3e6b60785ac2548f154b55ba296/"}}, {"POPS": {"sn-1": 0.005095041411063241, "sn-2": 0.04107933019433745, "headgroup": 0.0799494710858851, "total": 0.042041280897095266}, "TotalQuality": {"headgroup": 0.0799494710858851, "tails": 0.023087185802700347, "total": 0.042041280897095266, "FFQuality": 2.099999999999999}, "system": {"DOI": "10.5281/zenodo.1487761", "SOFTWARE": "gromacs", "TRJ": [["lipid17_pure-POPS_298K.xtc"]], "TPR": [["lipid17_pure-POPS_298K.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and Dang ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["lipid17_pure-POPS_298K.top"]], "GRO": [["lipid17_pure-POPS_298K.gro"]], "TRAJECTORY_SIZE": 3652498440, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 483, "path": "611/eb1/611eb1451b3406f9a07395e74c89a779da77dd0e/7dacf9299757643c2ab76db9536d80031346829f/"}}, {"TotalQuality": {"FFQuality": 2.133899999999997}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_large.xtc"]], "TPR": [["CHOL20_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [321, 319]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 83200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024POPC_640CHOL_83200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_large.cpt"]], "LOG": null, "TOP": [["CHOL20_large.top"]], "GRO": [["CHOL20_large.gro"]], "TRAJECTORY_SIZE": 1622785156, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 434176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 550, "path": "12e/fee/12efeef315c1170e422ed54450183e1b66b85485/3e707ddef01e5b1056299393f72cb65e3436fc15/"}}, {"TotalQuality": {"FFQuality": 2.1619999999999973}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DPPC_large.xtc"]], "TPR": [["DPPC_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024DPPC_51200SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DPPC_large.cpt"]], "LOG": null, "TOP": [["DPPC_large.top"]], "GRO": [["DPPC_large.gro"]], "TRAJECTORY_SIZE": 1069380372, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 286720, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/10"}, "ID": 254, "path": "1d0/c13/1d0c13e8ed39cf959867c137b7f20aa08060885c/c639c6a4ea07e111c9c21446c45fb0282798550f/"}}, {"TotalQuality": {"FFQuality": 2.1619999999999973}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DPPC_medium.xtc"]], "TPR": [["DPPC_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256DPPC_12800SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DPPC_medium.cpt"]], "LOG": null, "TOP": [["DPPC_medium.top"]], "GRO": [["DPPC_medium.gro"]], "TRAJECTORY_SIZE": 263368988, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 71680, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/10"}, "ID": 309, "path": "2f2/953/2f2953d129ebe9b5086b7ea4bf1a42b2cff273e0/dada612a7104f7a56155224ec5c5f95662feea6b/"}}, {"POPS": {"sn-1": 0.01376749925468692, "sn-2": 0.06400484466847896, "headgroup": 0.17704439372249758, "total": 0.0849389125485545}, "TotalQuality": {"headgroup": 0.17704439372249758, "tails": 0.038886171961582935, "total": 0.0849389125485545, "FFQuality": 2.1999999999999993}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221984508, "TPR": [["for-md-CHARMM36_POPS_298K_v1.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 106, "path": "f40/bb6/f40bb6ab5d44402be07059e8df74b5a8200f031e/6774168dfec0a5a7377c8a46341eba603f320cf7/"}}, {"TotalQuality": {"FFQuality": 2.201999999999998}, "system": {"DOI": "10.5281/zenodo.17237", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 60, "UNITEDATOM_DICT": {"DPPC": "BergerOPLSAA-compatible_DPPC"}, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCbergerOPLSAA-compatible.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "M\u00e4\u00e4tt\u00e4, Jukka", "SYSTEM": "72DPPC_2880SOL_323K_Berger", "SOFTWARE_VERSION": "5.1-beta", "FF": "OPLSAA-compatible Berger-DPPC-06", "FF_SOURCE": "10.1088/0953--8984/18/28/S07", "FF_DATE": null, "CPT": [["md.cpt"]], "LOG": [["md.log"]], "TOP": [["topol.top"]], "GRO": [["md.gro"]], "TRAJECTORY_SIZE": 266359552, "TRJLENGTH": 120020.0, "TEMPERATURE": 323.0, "NUMBER_OF_ATOMS": 12240, "DATEOFRUNNING": "20/04/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/4"}, "ID": 472, "path": "6eb/dbf/6ebdbfc108ce1205a1f50039ea1b7129cad1534a/45c63a6b3ce74d4d0e5c03656cae0fc68faeceb4/"}}, {"TotalQuality": {"FFQuality": 2.2338999999999998}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_small.xtc"]], "TPR": [["CHOL20_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [20, 20]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_40CHOL_5200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_small.cpt"]], "LOG": null, "TOP": [["CHOL20_small.top"]], "GRO": [["CHOL20_small.gro"]], "TRAJECTORY_SIZE": 99144332, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 27136, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 620, "path": "e95/22c/e9522c15b02896745581a44703fd2211e0680422/acee48b47743b28e0dfd31437aca72f364c2edd7/"}}, {"TotalQuality": {"FFQuality": 2.2338999999999998}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL20_medium.xtc"]], "TPR": [["CHOL20_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [80, 80]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 20800}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256POPC_160CHOL_20800SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL20_medium.cpt"]], "LOG": null, "TOP": [["CHOL20_medium.top"]], "GRO": [["CHOL20_medium.gro"]], "TRAJECTORY_SIZE": 399233524, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 108544, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/8"}, "ID": 275, "path": "3c4/732/3c473214491fd52562860b55efb5ef4f1f97bf16/e4dcad684cadd45b6c398eabbe39329dbb6b12bb/"}}, {"TotalQuality": {"FFQuality": 2.251700000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_large.xtc"]], "TPR": [["CHOL28_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 96000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [448, 448]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL47_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_large.cpt"]], "LOG": null, "TOP": [["CHOL28_large.top"]], "TRAJECTORY_SIZE": 1851977288, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 491520, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 717, "path": "e9e/979/e9e979c6542306cf52a071c3a7efc2f78818e6d8/694b39c9ad5c9eb43485ea0a2148f0aae3eea22c/"}}, {"TotalQuality": {"FFQuality": 2.251700000000001}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_large.xtc"]], "TPR": [["CHOL28_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [448, 448]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 96000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "1024POPC_896CHOL_96000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_large.cpt"]], "LOG": null, "TOP": [["CHOL28_large.top"]], "GRO": [["CHOL28_large.gro"]], "TRAJECTORY_SIZE": 1852317592, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 491520, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 543, "path": "8b0/60c/8b060ca3d6f6518f9ddddfabf34ce5bed4ddd81c/f8c45a12987ef6c1ad4dfe1d4b5ea865b8afe0b0/"}}, {"TotalQuality": {"FFQuality": 2.251700000000001}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_small.xtc"]], "TPR": [["CHOL28_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [28, 28]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 6000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_56CHOL_6000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_small.cpt"]], "LOG": null, "TOP": [["CHOL28_small.top"]], "GRO": [["CHOL28_small.gro"]], "TRAJECTORY_SIZE": 112165320, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 30720, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 91, "path": "fd8/18f/fd818f1fa1b32dcd80ac3a124e76bd2d73705abe/fd9cef87eca7bfbaac8581358f2d8f13d8d43cd1/"}}, {"TotalQuality": {"FFQuality": 2.251700000000001}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_medium.xtc"]], "TPR": [["CHOL28_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [113, 111]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 24000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "256POPC_224CHOL_24000SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL28_medium.cpt"]], "LOG": null, "TOP": [["CHOL28_medium.top"]], "GRO": [["CHOL28_medium.gro"]], "TRAJECTORY_SIZE": 455682596, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 122880, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 166, "path": "1f7/166/1f7166e33d5c171678fb15f378425a760bbb612d/da1488d8469d58f547603ed75e699e798458aa83/"}}, {"TotalQuality": {"FFQuality": 2.2619999999999973}, "system": {"DOI": "10.5281/zenodo.6943413", "SOFTWARE": "gromacs", "TRJ": [["DPPC_small.xtc"]], "TPR": [["DPPC_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"DPPC": {"NAME": "DPPC", "MAPPING": "mappingDPPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64DPPC_3200SOL_333K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["DPPC_small.cpt"]], "LOG": null, "TOP": [["DPPC_small.top"]], "GRO": [["DPPC_small.gro"]], "TRAJECTORY_SIZE": 64940880, "TRJLENGTH": 1001000.0, "TEMPERATURE": 333.15, "NUMBER_OF_ATOMS": 17920, "DATEOFRUNNING": "16/08/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DPPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/10"}, "ID": 27, "path": "49b/2a9/49b2a928e2ac964a8b1ccf3051ce1138aaf0f09a/afa6ce0d88b97ba152eb31af522ca061adb31876/"}}, {"POPS": {"sn-1": 0.018574918490646623, "sn-2": 0.03697969169200126, "headgroup": 0.10782837364171133, "total": 0.054460994608119734}, "TotalQuality": {"headgroup": 0.10782837364171133, "tails": 0.02777730509132394, "total": 0.054460994608119734, "FFQuality": 2.2999999999999963}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153497768, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "05/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 480, "path": "7e2/66a/7e266a6989c04c46a79a2f444b521c595053c4e1/7de7367161b8ffa3b3388f6b5f61825aacf8a360/"}}, {"TotalQuality": {"FFQuality": 2.351700000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_medium.xtc"]], "TPR": [["CHOL28_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 24000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [112, 112]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL47_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_medium.cpt"]], "LOG": null, "TOP": [["CHOL28_medium.top"]], "TRAJECTORY_SIZE": 455567800, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 122880, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 714, "path": "558/c0a/558c0a75d0bc353ecff2826dccac563abf5ac695/bd9ca461ab75b6821c83b5337dc6c8d3a6de37b4/"}}, {"TotalQuality": {"FFQuality": 2.351700000000001}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL28_small.xtc"]], "TPR": [["CHOL28_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 6000}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [28, 28]}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_CHOL47_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": null, "CPT": [["CHOL28_small.cpt"]], "LOG": null, "TOP": [["CHOL28_small.top"]], "TRAJECTORY_SIZE": 112127708, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 30720, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/9"}, "ID": 707, "path": "8e6/368/8e63681c396736ae1c0cba23100edfe9ae506bbb/92f8bf2f1cdcc3b9c791a2b78cbef9a6b1916c15/"}}, {"POPS": {"sn-1": 0.010494472721375936, "sn-2": 0.043977112526548276, "headgroup": 0.1288402081536135, "total": 0.0611039311338459}, "TotalQuality": {"headgroup": 0.1288402081536135, "tails": 0.027235792623962106, "total": 0.0611039311338459, "FFQuality": 2.3999999999999995}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/disk1/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153482344, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "04/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 502, "path": "2b1/62c/2b162c80ec2f03952098021beb74ba2cdd3d16c2/d499d1361ef77c3d931995eefdc3d2dbec565ef0/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.2530816138805501, "total": 0.2530816138805501}, "POPC": {"sn-1": 0.41650706821480676, "sn-2": 0.5650036809614533, "headgroup": 0.6160256399983612, "total": 0.5325121297248737}, "TotalQuality": {"headgroup": 0.1540064099995903, "tails": 0.18595924711717005, "total": 0.19639843590135597, "FFQuality": 2.9857999999999993}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC50%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30128, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [40, 40], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [40, 40], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4496, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_50CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14068", "TRAJECTORY_SIZE": 1111756544, "TPR": [["POPC_50CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 9, "path": "16a/a70/16aa70c118dbfdbb7bd8e0462575e2776e0dec9a/ba8633f6385dbf4c344b8a7580603620b0d52603/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23698818505644462, "total": 0.23698818505644462}, "POPC": {"sn-1": 0.725695967285622, "sn-2": 0.5206531407410252, "headgroup": 0.7377376604873381, "total": 0.6613622561713285}, "TotalQuality": {"headgroup": 0.18443441512183453, "tails": 0.21504068476744204, "total": 0.22458761030694327, "FFQuality": 3.1857999999999995}, "system": {"DOI": "10.5281/zenodo.4349753", "SOFTWARE": "gromacs", "TRJ": [["50cholcent.xtc"]], "TPR": [["50chol.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["topol.top"]], "COMPOSITION": {"CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [61, 61]}, "POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [61, 61]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 9760}}, "TRAJECTORY_SIZE": 24136677744, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 54656, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "ID": 250, "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/"}}, {"POPC": {"sn-1": 0.6536095964776183, "sn-2": 0.5736841052641851, "headgroup": 0.5576700370915635, "total": 0.5949879129444556}, "CHOL": {"headgroup": NaN, "tail": 0.260704174715806, "total": 0.260704174715806}, "TotalQuality": {"headgroup": 0.13941750927289087, "tails": 0.2185877563966769, "total": 0.2139230219150654, "FFQuality": 3.2858}, "system": {"DOI": "10.5281/zenodo.3871006", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [36, 28]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "64POPC_64CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 185886736, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 25216, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 85, "path": "814/7cf/8147cf489ede30f8e44247cb5f5b2b3a72649d88/1cb6538530c40abb28ad1480cb53f8faca939de8/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23551560792811294, "total": 0.23551560792811294}, "POPC": {"sn-1": 0.5978451670045603, "sn-2": 0.4938144920624426, "headgroup": 0.7060876308661784, "total": 0.5992490966443937}, "TotalQuality": {"headgroup": 0.1765219077165446, "tails": 0.19533635936540358, "total": 0.20869117614312666, "FFQuality": 3.3857999999999997}, "system": {"AUTHORS_CONTACT": "Fernando Favela", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:CHOL(1:1)_T298K", "TEMPERATURE": 298.0, "DATEOFRUNNING": "04/10/2021", "NUMBER_OF_ATOMS": 114250, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [128, 128], "MAPPING": "mappingCHOLESTEROLslipid.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20334, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100100.0, "SOFTWARE_VERSION": "4.6.3", "FF": "slipids", "SOFTWARE": "gromacs", "PREEQTIME": 70, "DOI": "10.5281/zenodo.159434", "TRAJECTORY_SIZE": 425433616, "TPR": [["popc50_T298_every100ps.tpr"]], "TRJ": [["popc50_T298_every100ps.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 82, "path": "8cb/989/8cb989e1813b93d1144d731ffbbc04a5cfcfb6a6/2db4e1d512355edd21cedbc0d28a45659dd6faa9/"}}, {"POPC": {"sn-1": 0.4716551821625286, "sn-2": 0.4534631047725633, "headgroup": 0.6141734066246132, "total": 0.5130972311865684}, "CHOL": {"headgroup": NaN, "tail": 0.19925414692865337, "total": 0.19925414692865337}, "TotalQuality": {"headgroup": 0.1535433516561533, "tails": 0.16545332259904982, "total": 0.17808784452880544, "FFQuality": 3.5858}, "system": {"DOI": "10.5281/zenodo.163345", "SOFTWARE": "openMM", "TRJ": [["step8_1.dcd"]], "PDB": [["step5_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [40, 40]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [40, 40]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 7200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "80POPC_80CHOL_7200SOL_303K", "SOFTWARE_VERSION": "v7", "FF": "CHARMM36", "FF_SOURCE": "starting structure from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/)", "FF_DATE": null, "CHK": [["step8_1.chk"]], "TOP": [["step5_charmm2omm.psf"]], "CRD": [["step5_charmm2omm.crd"]], "TRAJECTORY_SIZE": 4589600276, "TRJLENGTH": 100000.00029814057, "NUMBER_OF_ATOMS": 38240, "DATEOFRUNNING": "05/07/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 451, "path": "051/412/051412bed812cc77b3a749ee330cd740ab78eeef/051412bed812cc77b3a749ee330cd740ab78eeef/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.19973581633058854, "total": 0.19973581633058854}, "POPC": {"sn-1": 0.4432300175236248, "sn-2": 0.3920131649218657, "headgroup": 0.6422054908213944, "total": 0.4924828910889616}, "TotalQuality": {"headgroup": 0.1605513727053486, "tails": 0.15433935188833345, "total": 0.17305467685488754, "FFQuality": 3.6858000000000004}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 54656, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [61, 61], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 16879084688, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc50chol.tpr"]], "TRJ": [["popc50chol.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 13, "path": "436/81a/43681aac9491f23ea55f7cdf39b5df580f8e0279/c89a204992c50aa5c464e5ef5b4981c3b24fbe13/"}}, {"POPE": {"sn-1": 0.09741583406380304, "sn-2": 0.23393477213993907, "headgroup": 0.20586607891700182, "total": 0.1790722283735813}, "TotalQuality": {"headgroup": 0.20586607891700182, "tails": 0.16567530310187106, "total": 0.1790722283735813, "FFQuality": 3.799999999999998}, "system": {"DOI": "10.5281/zenodo.7602924", "SOFTWARE": "openMM", "TRJ": [["traj.xtc"]], "PDB": [["last_frameT303K.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_310K", "SOFTWARE_VERSION": null, "FF": "AMOEBA", "FF_SOURCE": "original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2130422484, "TRJLENGTH": 329670.0, "NUMBER_OF_ATOMS": 17640, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 730, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "b58/f0c/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/"}}] \ No newline at end of file diff --git a/Data/Ranking/SYSTEM_headgroup_Ranking.json b/Data/Ranking/SYSTEM_headgroup_Ranking.json index b14bbea70..d8bf83c9f 100644 --- a/Data/Ranking/SYSTEM_headgroup_Ranking.json +++ b/Data/Ranking/SYSTEM_headgroup_Ranking.json @@ -1 +1 @@ -[{"POPC": {"sn-1": 0.8708787941889814, "sn-2": 0.8472099470688109, "headgroup": 0.7625295260600282, "total": 0.8268727557726069}, "TotalQuality": {"headgroup": 0.7625295260600282, "tails": 0.8590443706288962, "total": 0.8268727557726069, "FFQuality": 0.15499999999999958}, "system": {"DOI": "10.5281/zenodo.6582985", "SOFTWARE": "gromacs", "TRJ": [["popchydr44_0-500ns.xtc"]], "TPR": [["analyze.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPC-OPLS3e.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 8859}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8859SOL_300K_run_with_demond_convert_gromacs", "SOFTWARE_VERSION": null, "FF": "OPLS3e", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["desmond_md_popc200lip500ns.cpt"]], "LOG": null, "TOP": [["desmond_md_popc200lip500ns-in_converted.top"]], "GRO": [["desmond_md_popc200lip500ns-in_converted.gro"]], "TRAJECTORY_SIZE": 9968773016, "TRJLENGTH": 4998.7000744864345, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53377, "DATEOFRUNNING": "29/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "WARNINGS": {"TIMESTEP": "incorrect"}, "ID": 1, "path": "692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/1f0e4272f1802217f3e07b5599a6011f2b7ddac7/"}}, {"POPC": {"sn-1": 0.5370672942742803, "sn-2": 0.6898582199448001, "headgroup": 0.6989747799191783, "total": 0.6419667647127529}, "TotalQuality": {"headgroup": 0.6989747799191783, "tails": 0.6134627571095402, "total": 0.6419667647127529, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218044, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 462, "path": "417/57f/41757fcae2788b4acce2e9b601bfa7c768e8e7b0/fbeaaf46fef02433daa4c430bec6db90de985429/"}}, {"POPC": {"sn-1": 0.7008733814974387, "sn-2": 0.7550935357323754, "headgroup": 0.6958757385395111, "total": 0.7172808852564417}, "TotalQuality": {"headgroup": 0.6958757385395111, "tails": 0.727983458614907, "total": 0.7172808852564417, "FFQuality": 0.6450000000000011}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1096646056, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 658, "path": "7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/"}}, {"POPC": {"sn-1": 0.43080916026657096, "sn-2": 0.5516555625831702, "headgroup": 0.6922261392259066, "total": 0.5582302873585493}, "TotalQuality": {"headgroup": 0.6922261392259066, "tails": 0.4912323614248706, "total": 0.5582302873585493, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207239596, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 123, "path": "bcf/4b1/bcf4b194b7312e8a2e8001a271bc4e6f1a7ec02d/23bf9b7088bceeb0d6a99884d4bc9acfd8dd60c4/"}}, {"POPC": {"sn-1": 0.4669312035575053, "sn-2": 0.6519015813231679, "headgroup": 0.686139144130617, "total": 0.6016573096704301}, "TotalQuality": {"headgroup": 0.686139144130617, "tails": 0.5594163924403366, "total": 0.6016573096704301, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091855732, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 281, "path": "225/02e/22502e7ac9fc0c6b000bbaf11c853b15aea4da61/71e868c8cfd294df5b3678d9ce7401621825d218/"}}, {"POPC": {"sn-1": 0.41168254116810904, "sn-2": 0.4350470456778178, "headgroup": 0.6858588261062053, "total": 0.5108628043173774}, "TotalQuality": {"headgroup": 0.6858588261062053, "tails": 0.4233647934229634, "total": 0.5108628043173774, "FFQuality": 1.1220000000000008}, "system": {"DOI": "10.5281/zenodo.3434396", "SOFTWARE": "gromacs", "TRJ": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.xtc"]], "TPR": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Nencini, Ricky", "SYSTEM": "200POPC_9000SOL_303K_noNBFIX", "SOFTWARE_VERSION": null, "FF": "CHARMM36 noNBFIX", "FFSOL": "TIP3P", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.cpt"]], "LOG": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.log"]], "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 591921152, "TRJLENGTH": 297500.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 53800, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 90, "path": "f31/0bd/f310bd1589844f2402c3096357d1ba41b57d8829/07ade0eade753c9826df16a5e5707e5db67f44d8/"}}, {"POPC": {"sn-1": 0.4823450803434129, "sn-2": 0.6733127928381457, "headgroup": 0.6831924556324407, "total": 0.6129501096046664}, "TotalQuality": {"headgroup": 0.6831924556324407, "tails": 0.5778289365907793, "total": 0.6129501096046664, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207232304, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 98, "path": "74f/eeb/74feeb08b7b5b2dcf54639ef1c51b9d2c4731c81/17067c369e136d719304061da5b010059645e3bf/"}}, {"POPC": {"sn-1": 0.525441005507562, "sn-2": 0.6399471560751602, "headgroup": 0.6823386067652367, "total": 0.615908922782653}, "TotalQuality": {"headgroup": 0.6823386067652367, "tails": 0.5826940807913611, "total": 0.615908922782653, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207248740, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 361, "path": "6d5/131/6d5131733214a5cdb69b1fa19d5e18a4b6694320/fac5ed76c777849ada7cde50ca64a6e06f0af9bc/"}}, {"POPC": {"sn-1": 0.39907407380517085, "sn-2": 0.5336123868723649, "headgroup": 0.6820185174176149, "total": 0.5382349926983836}, "TotalQuality": {"headgroup": 0.6820185174176149, "tails": 0.4663432303387679, "total": 0.5382349926983836, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207242644, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 301, "path": "bfa/add/bfaadd3db34555a7cb9c66667493f5b534350c7d/3932a021491cd526f760fe7b872b92c780a4cddc/"}}, {"POPC": {"sn-1": 0.5060580861623903, "sn-2": 0.6641376709851813, "headgroup": 0.6798503745972617, "total": 0.6166820439149444}, "TotalQuality": {"headgroup": 0.6798503745972617, "tails": 0.5850978785737858, "total": 0.6166820439149444, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218516, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 554, "path": "764/ddd/764dddf7870cc2563bdb74f5b2812b1004ecb63b/bdd86df237be0af314ed4de8ddeb90252d3636af/"}}, {"POPC": {"sn-1": 0.4220413607082264, "sn-2": 0.5730426659740354, "headgroup": 0.6775658276517832, "total": 0.5575499514446817}, "TotalQuality": {"headgroup": 0.6775658276517832, "tails": 0.4975420133411309, "total": 0.5575499514446817, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207241656, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 99, "path": "bd9/801/bd98012f8548b7c22429790489240ca0e79aeb83/0fd7285aeef1d21f45deec3262aa06cd18f50df5/"}}, {"POPC": {"sn-1": 0.34568601432542073, "sn-2": 0.39620797607857694, "headgroup": 0.6771446588856886, "total": 0.4730128830965621}, "TotalQuality": {"headgroup": 0.6771446588856886, "tails": 0.3709469952019988, "total": 0.4730128830965621, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.6336691", "SOFTWARE": "gromacs", "TRJ": [["centered-40-500ns.xtc"]], "TPR": [["production.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8880SOL_300K", "SOFTWARE_VERSION": 2019.5, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": null, "TRAJECTORY_SIZE": 9042621000, "TRJLENGTH": 460010.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53440, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 164, "path": "ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/"}}, {"POPC": {"sn-1": 0.4060751473623207, "sn-2": 0.4858766117404586, "headgroup": 0.6737721778392651, "total": 0.5219079789806814}, "TotalQuality": {"headgroup": 0.6737721778392651, "tails": 0.4459758795513896, "total": 0.5219079789806814, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091881264, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 541, "path": "743/c36/743c36ad0b4bad2cd26b7abd2ff584f49613424e/dcb93acdf33d8c5ac48ade40e4563f0842c3aa9e/"}}, {"POPC": {"sn-1": 0.4099528314222099, "sn-2": 0.5743260814738793, "headgroup": 0.6736515194711639, "total": 0.552643477455751}, "TotalQuality": {"headgroup": 0.6736515194711639, "tails": 0.4921394564480446, "total": 0.552643477455751, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091892540, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 310, "path": "5d3/ea3/5d3ea34ae3507e1e3332ae8796a6e9de530fd8e0/88949910e27ce2d96c8bb232b2b7647236920e31/"}}, {"POPC": {"sn-1": 0.4092506885005821, "sn-2": 0.60393530761107, "headgroup": 0.6718898756183737, "total": 0.561691957243342}, "TotalQuality": {"headgroup": 0.6718898756183737, "tails": 0.506592998055826, "total": 0.561691957243342, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4880, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 9516947148, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc.tpr"]], "TRJ": [["popc.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 433, "path": "5fc/43a/5fc43ad145381cb3771e74353a36856ff8e65d2f/a17d97babec638e6f00c218e2582afa04e6ae5d4/"}}, {"POPC": {"sn-1": 0.3588002135981069, "sn-2": 0.40177512197730364, "headgroup": 0.6715931270216368, "total": 0.47738948753234905}, "TotalQuality": {"headgroup": 0.6715931270216368, "tails": 0.3802876677877053, "total": 0.47738948753234905, "FFQuality": 1.2550000000000006}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T300K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 63605, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9767, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["md_dt100_OK_centered.xtc"]], "TIMELEFTOUT": 50, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.1306800", "TRAJECTORY_SIZE": 702797300, "TPR": [["md.tpr"]], "POT": "K", "TEMPERATURE": 300.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 300100.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 558, "path": "a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/"}}, {"POPC": {"sn-1": 0.6515767521154648, "sn-2": 0.7299212955361012, "headgroup": 0.6712846859949648, "total": 0.6842609112155102}, "TotalQuality": {"headgroup": 0.6712846859949648, "tails": 0.690749023825783, "total": 0.6842609112155102, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270803004, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 675, "path": "1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/"}}, {"POPC": {"sn-1": 0.5092221294614236, "sn-2": 0.6500751596813316, "headgroup": 0.6693622786733372, "total": 0.6095531892720308}, "TotalQuality": {"headgroup": 0.6693622786733372, "tails": 0.5796486445713775, "total": 0.6095531892720308, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091851556, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 224, "path": "256/b0c/256b0c2225ce6947b66b5a32c878ab4a46eb4e1a/ac93914e3714a2bb315ba4bf75c9b4b3f9db6607/"}}, {"POPC": {"sn-1": 0.37040273101027243, "sn-2": 0.3824518158975262, "headgroup": 0.6666608918231535, "total": 0.47317181291031735}, "TotalQuality": {"headgroup": 0.6666608918231535, "tails": 0.3764272734538993, "total": 0.47317181291031735, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_l.xtc"]], "TPR": [["POPC_l.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_L", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_l.cpt"]], "LOG": null, "TOP": [["POPC_l.top"]], "TRAJECTORY_SIZE": 1087448640, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 701, "path": "289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/"}}, {"POPC": {"sn-1": 0.396009644198466, "sn-2": 0.48199612752737386, "headgroup": 0.6654416524242291, "total": 0.5144824747166896}, "TotalQuality": {"headgroup": 0.6654416524242291, "tails": 0.4390028858629199, "total": 0.5144824747166896, "FFQuality": 1.1220000000000008}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["traj_comp.xtc"]], "TIMELEFTOUT": 20, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3474863", "TRAJECTORY_SIZE": 6035770840, "TPR": [["mdrun.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 500010.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 428, "path": "b4f/866/b4f866c0dabffa6cd891e91841591d46590f34aa/a231c358dd8c0b7bb4cf558ccdbf022373354a9a/"}}, {"POPC": {"sn-1": 0.411746825021758, "sn-2": 0.5664888978826771, "headgroup": 0.6649023942169509, "total": 0.5477127057071286}, "TotalQuality": {"headgroup": 0.6649023942169509, "tails": 0.4891178614522176, "total": 0.5477127057071286, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207254544, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 70, "path": "d87/a78/d87a78ec32678473762aebb21acac182b28dd9dc/f03ec6ba87add363b18d0fff9c03213bcafa3753/"}}, {"POPC": {"sn-1": 0.3311453779884296, "sn-2": 0.3557914742432265, "headgroup": 0.6571367795052931, "total": 0.44802454391231644}, "TotalQuality": {"headgroup": 0.6571367795052931, "tails": 0.34346842611582806, "total": 0.44802454391231644, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_m.xtc"]], "TPR": [["POPC_m.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_M", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_m.cpt"]], "LOG": null, "TOP": [["POPC_m.top"]], "TRAJECTORY_SIZE": 267767848, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 710, "path": "fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/"}}, {"POPC": {"sn-1": 0.24341776874064247, "sn-2": 0.23465337167695463, "headgroup": 0.6569607038906903, "total": 0.37834394810276245}, "TotalQuality": {"headgroup": 0.6569607038906903, "tails": 0.23903557020879856, "total": 0.37834394810276245, "FFQuality": 1.322000000000001}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_0CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14066", "TRAJECTORY_SIZE": 902127456, "TPR": [["POPC_0CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 150700.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 612, "path": "edf/8a8/edf8a82ed02a87f84c14b740c90dfa718d3f7f8b/1048c4444299bb5adb360e7e17df2b616ab7a4fc/"}}, {"POPC": {"sn-1": 0.3396737258905165, "sn-2": 0.33606884089431954, "headgroup": 0.6536421784502424, "total": 0.4431282484116928}, "TotalQuality": {"headgroup": 0.6536421784502424, "tails": 0.337871283392418, "total": 0.4431282484116928, "FFQuality": 1.4550000000000007}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_s.xtc"]], "TPR": [["POPC_s.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_S", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_s.cpt"]], "LOG": null, "TOP": [["POPC_s.top"]], "TRAJECTORY_SIZE": 66612348, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 678, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/"}}, {"POPC": {"sn-1": 0.8636132698448061, "sn-2": 0.8232205649532889, "headgroup": 0.6502645539684827, "total": 0.7790327962555259}, "TotalQuality": {"headgroup": 0.6502645539684827, "tails": 0.8434169173990476, "total": 0.7790327962555259, "FFQuality": 0.07800000000000029}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": "pre-2020", "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4880, "MAPPING": "mappingTIP3PwaterSlipids.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 13623499200, "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4352287", "DATEOFRUNNING": "12/10/2021", "TPR": [["purepopc.tpr"]], "TRJ": [["purepopccent.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 376, "path": "39b/eb6/39beb6ec9a40f78b9aaad0188ea679cdeeb83078/951177f7e152b408149e2ec4e16d660bccc94563/"}}, {"POPC": {"sn-1": 0.7435965397878104, "sn-2": 0.4175893184737945, "headgroup": 0.6489617047015016, "total": 0.6033825209877022}, "TotalQuality": {"headgroup": 0.6489617047015016, "tails": 0.5805929291308024, "total": 0.6033825209877022, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2022717280, "TRJLENGTH": 300020.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 573, "path": "995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/"}}, {"POPC": {"sn-1": 0.354144040309995, "sn-2": 0.47933283528381715, "headgroup": 0.6473793753840387, "total": 0.4936187503259503}, "TotalQuality": {"headgroup": 0.6473793753840387, "tails": 0.4167384377969061, "total": 0.4936187503259503, "FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72POPC_2239SOL_303K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 16365, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2239, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 303543904, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 144, "path": "7cf/9df/7cf9df0cc6fe319d93e3f5635b2c6b517513cbf5/b1e8bdfc572caaf640f503bff2726ed0a1a793a3/"}}, {"POPC": {"sn-1": 0.5379921639420613, "sn-2": 0.43384854980633947, "headgroup": 0.647259036159231, "total": 0.5396999166358772}, "TotalQuality": {"headgroup": 0.647259036159231, "tails": 0.4859203568742004, "total": 0.5396999166358772, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2018076352, "TRJLENGTH": 300000.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 43, "path": "821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/"}}, {"POPC": {"sn-1": 0.13387055180441257, "sn-2": 0.5268453111879294, "headgroup": 0.642008287411336, "total": 0.43424138346789265}, "TotalQuality": {"headgroup": 0.642008287411336, "tails": 0.330357931496171, "total": 0.43424138346789265, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.5734452", "SOFTWARE": "gromacs", "TRJ": [["popcRUN4.trr"]], "TPR": [["popcRUN4.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgaff.yaml", "COUNT": [63, 63]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3948}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "126POPC_3948SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc4.top"]], "TRAJECTORY_SIZE": 2221175832, "TRJLENGTH": 32210.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28728, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 602, "path": "752/7ec/7527ecdcca76b1db5593639e4e84069b65570f68/5fe5e17ca65737161140a6149290095af1f7056f/"}}, {"POPC": {"sn-1": 0.4793111643973855, "sn-2": 0.7218268071864143, "headgroup": 0.6418149808803848, "total": 0.6143176508213949}, "TotalQuality": {"headgroup": 0.6418149808803848, "tails": 0.6005689857918999, "total": 0.6143176508213949, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.13498", "SOFTWARE": "gromacs", "TRJ": [["50WperL_40ns.xtc"]], "TPR": [["50.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 14400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "288POPC_14400SOL_298K", "SOFTWARE_VERSION": "4.5.5", "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 1204937780, "TRJLENGTH": 40010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 81792, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 63, "path": "6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/"}}, {"POPC": {"sn-1": 0.6967258578925505, "sn-2": 0.7554443946521349, "headgroup": 0.6313973875537857, "total": 0.6945225466994903}, "TotalQuality": {"headgroup": 0.6313973875537857, "tails": 0.7260851262723427, "total": 0.6945225466994903, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.3741793", "SOFTWARE": "gromacs", "TRJ": [["md_OK_100.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Milan Rodriguez, Paula; Fuchs, Patrick F.J.", "SYSTEM": "128POPC_5120SOL_300K", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI, the initial PDB file was modified to match MacRog nomenclature and atom order", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 594600152, "TRJLENGTH": 500100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 457, "path": "63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/"}}, {"POPC": {"sn-1": 0.6008235148072287, "sn-2": 0.5733148488483952, "headgroup": 0.6289550445672022, "total": 0.6010311360742754}, "TotalQuality": {"headgroup": 0.6289550445672022, "tails": 0.587069181827812, "total": 0.6010311360742754, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc3ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217463352, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 752, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/"}}, {"POPC": {"sn-1": 0.7024336937524341, "sn-2": 0.7252897220046648, "headgroup": 0.6199334825068373, "total": 0.682552299421312}, "TotalQuality": {"headgroup": 0.6199334825068373, "tails": 0.7138617078785494, "total": 0.682552299421312, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67109644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 674, "path": "e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/"}}, {"POPC": {"sn-1": 0.38874463155119227, "sn-2": 0.29067194202966384, "headgroup": 0.6151802485119714, "total": 0.43153227403094246}, "TotalQuality": {"headgroup": 0.6151802485119714, "tails": 0.3397082867904281, "total": 0.43153227403094246, "FFQuality": 0.8550000000000002}, "system": {"DOI": "10.5281/zenodo.30898", "SOFTWARE": "gromacs", "TRJ": [["0m_popc_amb_100_200ns.xtc"]], "TPR": [["run_200ns_gpu.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Girych Mykhailo; Ollila O. H. Samuli", "SYSTEM": "128POPC_5120SOL_298K", "SOFTWARE_VERSION": "5.0.3", "FF": "Lipid14 with Verlet scheme", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 1205630200, "TRJLENGTH": 100010.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 30, "path": "eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/"}}, {"POPC": {"sn-1": 0.8418962526455982, "sn-2": 0.8230807898773321, "headgroup": 0.6097006097960284, "total": 0.7582258841063196}, "TotalQuality": {"headgroup": 0.6097006097960284, "tails": 0.8324885212614652, "total": 0.7582258841063196, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.166034", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "??", "FF_DATE": "??", "TRJ": [["popc00_T298_every100ps.xtc"]], "TPR": [["popc00_T298_every100ps.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 70, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [256, 256]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 23943}}, "TRAJECTORY_SIZE": 527345968, "TRJLENGTH": 100100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 140437, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 617, "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/"}}, {"DOPC": {"sn-1": 0.6013740565327815, "sn-2": 0.5439166398708464, "headgroup": 0.5987732460242374, "total": 0.5813546474759551}, "TotalQuality": {"headgroup": 0.5987732460242374, "tails": 0.5726453482018139, "total": 0.5813546474759551}, "system": {"DOI": "10.5281/zenodo.7604681", "SOFTWARE": "openMM", "TRJ": [["unwrapped_all_fixed_dt.xtc"]], "PDB": [["last_frame.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"DOPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "DOPC_nosalt_at_303K_with_AMOEBA", "SOFTWARE_VERSION": "v7.5.1", "FF": "AMOEBA", "FF_SOURCE": "OpenMM version https://github.com/Inniag/openmm-scripts-amoeba used in publication https://doi.org/10.1021/jacs.0c02394, original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "TRAJECTORY_SIZE": 1373734948, "TRJLENGTH": 201600.0, "NUMBER_OF_ATOMS": 18576, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DOPC": {"unpublished/ferreiraDOPC": "unpublished/ferreiraDOPC/1"}}, "FORMFACTOR": {}}, "ID": 742, "path": "ce7/224/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/"}}, {"POPC": {"sn-1": 0.6679042147478569, "sn-2": 0.4890189915313359, "headgroup": 0.5948170708760725, "total": 0.5839134257184218}, "TotalQuality": {"headgroup": 0.5948170708760725, "tails": 0.5784616031395964, "total": 0.5839134257184218, "FFQuality": 2.0550000000000015}, "system": {"DOI": "10.5281/zenodo.8411425", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Patrick Frankel", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 2354061808, "TRJLENGTH": 200010.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 792, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/"}}, {"POPC": {"sn-1": 0.7261071037843635, "sn-2": 0.4482255644523896, "headgroup": 0.5907176459190115, "total": 0.5883501047185883}, "TotalQuality": {"headgroup": 0.5907176459190115, "tails": 0.5871663341183766, "total": 0.5883501047185883, "FFQuality": 1.755000000000001}, "system": {"DOI": "10.5281/zenodo.8299506", "SOFTWARE": "gromacs", "TRJ": [["PurePOPC_md.xtc"]], "TPR": [["PurePOPC_md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Frankel, Patrick", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 4708052932, "TRJLENGTH": 200005.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "01/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 761, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/"}}, {"POPC": {"sn-1": 0.3173388942102483, "sn-2": 0.36283387828051594, "headgroup": 0.5815537830805559, "total": 0.4205755185237734}, "TotalQuality": {"headgroup": 0.5815537830805559, "tails": 0.3400863862453821, "total": 0.4205755185237734, "FFQuality": 1.5550000000000008}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_3200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "GRO": [["CHOL0_small.gro"]], "TRAJECTORY_SIZE": 31058232, "TRJLENGTH": 471000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 546, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/"}}, {"POPC": {"sn-1": 0.6985135149524785, "sn-2": 0.9175487578630038, "headgroup": 0.5812157968264929, "total": 0.7324260232139918}, "TotalQuality": {"headgroup": 0.5812157968264929, "tails": 0.8080311364077412, "total": 0.7324260232139918, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1095749956, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 696, "path": "a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/"}}, {"POPC": {"sn-1": 0.7311684977811739, "sn-2": 0.4072137472589558, "headgroup": 0.5625450276334836, "total": 0.5669757575578711}, "TotalQuality": {"headgroup": 0.5625450276334836, "tails": 0.5691911225200649, "total": 0.5669757575578711, "FFQuality": 0.021999999999999797}, "system": {"DOI": "10.5281/zenodo.12767", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "72POPC_2234SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 1962992520, "TRJLENGTH": 50010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 154, "path": "eb4/ab4/eb4ab41fb73a8dfefe1cda75ecc5b036a169f04b/2e9d5a4f3e0a953aa3855e2470ebc83fb0a54dd7/"}}, {"POPC": {"sn-1": 0.7118540720787985, "sn-2": 0.45731999598916395, "headgroup": 0.5441118656582703, "total": 0.5710953112420776}, "TotalQuality": {"headgroup": 0.5441118656582703, "tails": 0.5845870340339812, "total": 0.5710953112420776, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1086445400, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 684, "path": "a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/"}}, {"POPC": {"sn-1": 0.6284562312631343, "sn-2": 0.8943727202817567, "headgroup": 0.5436974716429909, "total": 0.6888421410626272}, "TotalQuality": {"headgroup": 0.5436974716429909, "tails": 0.7614144757724455, "total": 0.6888421410626272, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270649488, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 708, "path": "8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/"}}, {"POPE": {"sn-1": 0.5214772413154765, "sn-2": 0.2718539882856447, "headgroup": 0.5386091935287269, "total": 0.4439801410432827}, "TotalQuality": {"headgroup": 0.5386091935287269, "tails": 0.3966656148005606, "total": 0.4439801410432827, "FFQuality": 1.2999999999999985}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPE_310K", "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 35280, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"SOL": {"NAME": "TIP3", "COUNT": 5760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [72, 72], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 50, "TRJLENGTH": 500100.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.2641987", "TRAJECTORY_SIZE": 654088256, "TPR": [["POPE_C36_310K.tpr"]], "TRJ": [["POPE_C36_310K.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 430, "path": "2d4/61b/2d461bc9d828af155146162ef42438974e4cbeaf/c8ce4cc36ef6ec7a085cf011176a92d9d746a792/"}}, {"POPC": {"sn-1": 0.549503376601991, "sn-2": 0.829393543150745, "headgroup": 0.5376613012425476, "total": 0.6388527403317612}, "TotalQuality": {"headgroup": 0.5376613012425476, "tails": 0.6894484598763679, "total": 0.6388527403317612, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67093756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 664, "path": "3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/"}}, {"POPC": {"sn-1": 0.7348769072139508, "sn-2": 0.4703834463675513, "headgroup": 0.5313042654587101, "total": 0.5788548730134041}, "TotalQuality": {"headgroup": 0.5313042654587101, "tails": 0.602630176790751, "total": 0.5788548730134041, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 267549644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 657, "path": "7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/"}}, {"POPE": {"sn-1": 0.14102640501680838, "sn-2": 0.07061046879003945, "headgroup": 0.529731082390685, "total": 0.24712265206584427}, "TotalQuality": {"headgroup": 0.529731082390685, "tails": 0.10581843690342391, "total": 0.24712265206584427, "FFQuality": 1.6999999999999988}, "system": {"AUTHORS_CONTACT": "ANTONIO PEON", "FF_DATE": null, "SYSTEM": "500POPE_25000SOL_310K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 310.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 137500, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"SOL": {"NAME": "SOL", "COUNT": 25000, "MAPPING": "mappingTIP3Pwater.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [250, 250], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100010.0, "TRAJECTORY_SIZE": 5088535084, "SOFTWARE_VERSION": 2018.3, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 400, "DOI": "10.5281/zenodo.3237461", "DATEOFRUNNING": "04/10/2021", "TPR": [["md_0.tpr"]], "TRJ": [["total_4_500.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 67, "path": "b7a/4c6/b7a4c62a0f6112eb07c99e3fe912bd5e55e1dca2/5e824ebda9f3c3341685c5aa5a3ff3ad7ead34f5/"}}, {"POPC": {"sn-1": 0.2915488119579977, "sn-2": 0.528512948100503, "headgroup": 0.5203498991291883, "total": 0.4468038863958963}, "TotalQuality": {"headgroup": 0.5203498991291883, "tails": 0.41003088002925037, "total": 0.4468038863958963, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.7607436", "SOFTWARE": "openMM", "TRJ": [["wrapped_full.xtc"]], "PDB": [["step5.pdb"]], "PREEQTIME": 100, "TIMELEFTOUT": 100, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POP", "MAPPING": "mappingPOPCcharmmPolarizable.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SWM", "MAPPING": "mappingSWM4water.yaml", "COUNT": 6400}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "64POPC_6400SOL_303K", "SOFTWARE_VERSION": "7.5.0", "FF": "Charmm-Drude", "FF_SOURCE": null, "FF_DATE": "2021-02-23", "CHK": [["step5.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 12748843028, "TRJLENGTH": 500000.0, "NUMBER_OF_ATOMS": 56832, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 734, "path": "e97/2fb/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/"}}, {"POPC": {"sn-1": 0.7810785112762797, "sn-2": 0.5762460559018193, "headgroup": 0.5172818790208845, "total": 0.6248688153996612}, "TotalQuality": {"headgroup": 0.5172818790208845, "tails": 0.6786622835890495, "total": 0.6248688153996612, "FFQuality": 0.42200000000000015}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc1ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2215779748, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 748, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/"}}, {"POPC": {"sn-1": 0.6825134754314172, "sn-2": 0.8560324666778583, "headgroup": 0.5147348566402931, "total": 0.6844269329165229}, "TotalQuality": {"headgroup": 0.5147348566402931, "tails": 0.7692729710546378, "total": 0.6844269329165229, "FFQuality": 0.22199999999999998}, "system": {"AUTHORS_CONTACT": "Fredrik Grote (fredrik.grote@mmk.su.se), Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)", "FF_DATE": "?/?/2020", "SYSTEM": "POPC bilayer 303 K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "F. Grote and A. P. Lyubartsev, J. Phys. Chem. B 2020, 124, 8784-8793", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/Downloads.html", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 100, "CPT": null, "TRJLENGTH": 268390.0, "TRAJECTORY_SIZE": 3245715512, "SOFTWARE_VERSION": "GROMACS 2019", "FF": "Slipids2020", "TOP": [["mix.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4683633", "DATEOFRUNNING": "01/10/2021", "TPR": [["topol.tpr"]], "TRJ": [["md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 591, "path": "f58/356/f583561f9fdda76cba873d4a49d39f59818a0767/bde7de03e1e058c7b591ba99895bb94bfbe8a636/"}}, {"POPC": {"sn-1": 0.32788269478669696, "sn-2": 0.2502291912416723, "headgroup": 0.5093404997167301, "total": 0.36248412858169976}, "TotalQuality": {"headgroup": 0.5093404997167301, "tails": 0.28905594301418464, "total": 0.36248412858169976, "FFQuality": 1.6220000000000012}, "system": {"AUTHORS_CONTACT": "Ollila O. H. Samuli and Miettinen, Markus", "FF_DATE": null, "SYSTEM": "72POPC_2242SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 16374, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2242, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 20005.0, "TRAJECTORY_SIZE": 1572777096, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["popc.top"]], "PREEQTIME": 10, "DOI": "10.5281/zenodo.13944", "DATEOFRUNNING": "01/10/2021", "TPR": [["popcRUN2.tpr"]], "TRJ": [["popcRUN2-3.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "WARNINGS": {"PBC": "z-jumps"}, "ID": 533, "path": "54b/650/54b6503812c7cd81137b04d302569bcd08aca03b/b56c1f05e72a73558cf1a7ac399a8420648399be/"}}, {"POPC": {"sn-1": 0.860935606421904, "sn-2": 0.5543768698710054, "headgroup": 0.5765675618815195, "total": 0.6639600127248096}, "TotalQuality": {"headgroup": 0.5067488336849292, "tails": 0.6219634905584075, "total": 0.5835586049339148, "FFQuality": 0.6452499999999972}, "system": {"DOI": "10.5281/zenodo.3870998", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [73, 47]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "120POPC_8CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 211099824, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28576, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 566, "path": "c85/989/c859898a52a7f5008ecdaa6543f04b293ed846be/1c422966f33deaa912c3b8cc38f39115b4e0e3a4/"}}, {"POPC": {"sn-1": 0.4895383353645429, "sn-2": 0.5320720124448228, "headgroup": 0.5026965249099482, "total": 0.508102290906438}, "TotalQuality": {"headgroup": 0.5026965249099482, "tails": 0.5108051739046828, "total": 0.508102290906438, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc2ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217716996, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 749, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/"}}, {"POPC": {"sn-1": 0.774359261923151, "sn-2": 0.5506089043437138, "headgroup": 0.47059544041797063, "total": 0.5985212022282785}, "TotalQuality": {"headgroup": 0.47059544041797063, "tails": 0.6624840831334324, "total": 0.5985212022282785, "FFQuality": 0.14500000000000068}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 65954432, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 715, "path": "565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/"}}, {"POPC": {"sn-1": 0.7644586921193889, "sn-2": 0.5143720236217615, "headgroup": 0.5868917514722687, "total": 0.6219074890711397}, "TotalQuality": {"headgroup": 0.41781649103836316, "tails": 0.45520878504653256, "total": 0.4427446870438094, "FFQuality": 0.5338999999999983}, "system": {"DOI": "10.5281/zenodo.3871000", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [69, 39]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [10, 10]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "108POPC_20CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 205524712, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 27856, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 369, "path": "89d/a41/89da414cb29d949f428fda5cb6b91a217fc25a37/00d3801d4ed021bc79b766e016586f9ad4d38232/"}}, {"POPE": {"sn-1": 0.19055807920748685, "sn-2": 0.11832762516093763, "headgroup": 0.3723912361232323, "total": 0.22709231349721892}, "TotalQuality": {"headgroup": 0.3723912361232323, "tails": 0.15444285218421225, "total": 0.22709231349721892, "FFQuality": 2.0000000000000018}, "system": {"DOI": "10.5281/zenodo.8435138", "TRJ": [["SMALLG_pope-md313rfz-20ps.trr"]], "TPR": [["pope-md313rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5760}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "POPE(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["SMALLG_pope-md313rfz.cpt"]], "LOG": [["SMALLG_pope-md313rfz.log"]], "TOP": [["POPE.top"]], "TRAJECTORY_SIZE": 21689266080, "TRJLENGTH": 512240.0, "NUMBER_OF_ATOMS": 35280, "DATEOFRUNNING": "17/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 790, "path": "aef/442/aef4429d5c23dd3d6aea0683a552c7d8cbc787df/03c4667949377aca6116c541ee3a7a26c367d8eb/"}}, {"POPE": {"sn-1": 0.5647624254385595, "sn-2": 0.2623139978795224, "headgroup": 0.31951809271934306, "total": 0.38219817201247497}, "TotalQuality": {"headgroup": 0.31951809271934306, "tails": 0.4135382116590409, "total": 0.38219817201247497, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.gro"]], "TRAJECTORY_SIZE": 1016472968, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 352, "path": "07d/cf3/07dcf38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/"}}, {"POPE": {"sn-1": 0.7996066441060121, "sn-2": 0.5781996642804713, "headgroup": 0.29736958446748435, "total": 0.558391964284656}, "TotalQuality": {"headgroup": 0.29736958446748435, "tails": 0.6889031541932418, "total": 0.558391964284656, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope3ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2160856316, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 747, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "ef4/520/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/"}}, {"POPE": {"sn-1": 0.7405242828815568, "sn-2": 0.5575849838363844, "headgroup": 0.2955910174916882, "total": 0.5312334280698765}, "TotalQuality": {"headgroup": 0.2955910174916882, "tails": 0.6490546333589706, "total": 0.5312334280698765, "FFQuality": 0.20000000000000018}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope2ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2163713604, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 750, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "6a1/bbc/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/"}}, {"POPE": {"sn-1": 0.8262972864683011, "sn-2": 0.47573271770193787, "headgroup": 0.29488290680083373, "total": 0.5323043036570243}, "TotalQuality": {"headgroup": 0.29488290680083373, "tails": 0.6510150020851195, "total": 0.5323043036570243, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.3237754", "SOFTWARE": "gromacs", "TRJ": [["total_4_500.xtc"]], "TPR": [["md_0.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPAP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_AP.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "ANTONIO PEON", "SYSTEM": "500POPE_25000SOL_310K_GROMOS-CKP", "SOFTWARE_VERSION": 2018.3, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["conf.gro"]], "TRAJECTORY_SIZE": 3737642988, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "13/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 400, "path": "a83/e44/a83e446866beb4a5e1e267bb24e5544f97b7219c/af8a05f5ae6178825d417dfef0197fcb823796ff/"}}, {"POPE": {"sn-1": 0.5996732462086247, "sn-2": 0.5413438807961826, "headgroup": 0.2843558067740622, "total": 0.4751243112596231}, "TotalQuality": {"headgroup": 0.2843558067740622, "tails": 0.5705085635024036, "total": 0.4751243112596231, "FFQuality": 0.0}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope1ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2165751444, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 751, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "7f1/f10/7f1f101895eed0e5b5344166106a5710ce18a82c/7f1f101895eed0e5b5344166106a5710ce18a82c/"}}, {"POPC": {"sn-1": 0.1756466294371818, "sn-2": 0.37789399175205995, "headgroup": 0.6470851384243459, "total": 0.40020858653786257}, "TotalQuality": {"headgroup": 0.27867631449720365, "tails": 0.11919502634006622, "total": 0.1723554557257787, "FFQuality": 1.4290000000000025}, "system": {"DOI": "10.5281/zenodo.3871004", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [49, 35]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "84POPC_44CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 194760568, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 26416, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 421, "path": "d56/af7/d56af76f2bc3c77ecb6b255dd1e6e4a304621a22/98cde4f05842054793d2430b174329e176982042/"}}, {"POPE": {"sn-1": 0.5703556503059356, "sn-2": 0.2800487599391111, "headgroup": 0.2727718478600254, "total": 0.37439208603502405}, "TotalQuality": {"headgroup": 0.2727718478600254, "tails": 0.4252022051225234, "total": 0.37439208603502405, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.gro"]], "TRAJECTORY_SIZE": 1016472324, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 233, "path": "2a9/7d1/2a97d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/"}}, {"POPE": {"sn-1": 0.6295424173294182, "sn-2": 0.49069530595519084, "headgroup": 0.2688238324248127, "total": 0.46302051856980725}, "TotalQuality": {"headgroup": 0.2688238324248127, "tails": 0.5601188616423045, "total": 0.46302051856980725}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v2_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v2.gro"]], "TRAJECTORY_SIZE": 5150197580, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 482, "path": "114/cc9/114cc9ae4f4b01297f994c101dd9a51bbe31b2ac/d09e087de242ec64b3d024b8c4e087f4f8cc2022/"}}, {"POPS": {"sn-1": 0.10949377248214291, "sn-2": 0.1388224977625784, "headgroup": 0.262116276747413, "total": 0.1701441823307114}, "TotalQuality": {"headgroup": 0.262116276747413, "tails": 0.12415813512236065, "total": 0.1701441823307114, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 164967492, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 263, "path": "3f8/a6e/3f8a6eeb44aaeaff5c00d157ed0938d2e0d94048/48f5c2a60215696e2234f1a33488b1215e32e2cc/"}}, {"POPS": {"sn-1": 0.05666022502601603, "sn-2": 0.08125340425145425, "headgroup": 0.26179165121537296, "total": 0.13323509349761442}, "TotalQuality": {"headgroup": 0.26179165121537296, "tails": 0.06895681463873514, "total": 0.13323509349761442, "FFQuality": 1.6999999999999988}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221970700, "TPR": [["for-md-CHARMM36_POPS_298K_v2.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 5, "path": "1b2/6e6/1b26e6c750b4f39c37770422cd4d3c40240cf111/995bc873b811ca09c916b47784fa33bb9d793732/"}}, {"POPS": {"sn-1": 0.06913956248435528, "sn-2": 0.10447266932006419, "headgroup": 0.22475135745320085, "total": 0.13278786308587345}, "TotalQuality": {"headgroup": 0.22475135745320085, "tails": 0.08680611590220974, "total": 0.13278786308587345, "FFQuality": 1.1999999999999984}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 164953508, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 367, "path": "1e2/cdc/1e2cdc704d134725e6123404faccf98a7019ff0a/48fd79496a57492cc2d7b7346e3160cae424e7b4/"}}, {"POPE": {"sn-1": 0.7653162917238853, "sn-2": 0.49045854169226166, "headgroup": 0.21904187232997024, "total": 0.4916055685820391}, "TotalQuality": {"headgroup": 0.21904187232997024, "tails": 0.6278874167080735, "total": 0.4916055685820391}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v1_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v1.gro"]], "TRAJECTORY_SIZE": 5150544444, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 328, "path": "715/726/715726bb53690ba703a42499cdcb3d3d75a3638d/9f2ead75cff9dd55b3b747d888f19451b5f7b18d/"}}, {"POPS": {"sn-1": 0.6305239950308484, "sn-2": 0.469904500573233, "headgroup": 0.21372540024398964, "total": 0.4380512986160237}, "TotalQuality": {"headgroup": 0.21372540024398964, "tails": 0.5502142478020408, "total": 0.4380512986160237, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153482484, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 597, "path": "154/32a/15432a86e2fe83bbb98801da6790567ae983fe58/de431264bc7ef1a732d76af339ef2bbf06bda33c/"}}, {"POPE": {"sn-1": 0.09741583406380304, "sn-2": 0.23393477213993907, "headgroup": 0.20586607891700182, "total": 0.1790722283735813}, "TotalQuality": {"headgroup": 0.20586607891700182, "tails": 0.16567530310187106, "total": 0.1790722283735813, "FFQuality": 3.799999999999998}, "system": {"DOI": "10.5281/zenodo.7602924", "SOFTWARE": "openMM", "TRJ": [["traj.xtc"]], "PDB": [["last_frameT303K.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_310K", "SOFTWARE_VERSION": null, "FF": "AMOEBA", "FF_SOURCE": "original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2130422484, "TRJLENGTH": 329670.0, "NUMBER_OF_ATOMS": 17640, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 730, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "b58/f0c/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/"}}, {"POPS": {"sn-1": 0.3465197905713602, "sn-2": 0.4338799296402509, "headgroup": 0.20361152690923667, "total": 0.32800374904028257}, "TotalQuality": {"headgroup": 0.20361152690923667, "tails": 0.39019986010580554, "total": 0.32800374904028257, "FFQuality": 0.7000000000000006}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153544216, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 535, "path": "287/d83/287d83b5b1cc07c2f7dc5f54a8d74227fc6fc3e2/8cad21af3da1756eeb92edb2ab27873891de645d/"}}, {"POPE": {"sn-1": 0.520429148213163, "sn-2": 0.7211047480044103, "headgroup": 0.20072665661493358, "total": 0.48075351761083557}, "TotalQuality": {"headgroup": 0.20072665661493358, "tails": 0.6207669481087866, "total": 0.48075351761083557}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v2_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v2", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v2.gro"]], "TRAJECTORY_SIZE": 1272479824, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 349, "path": "657/ec5/657ec589ab054232ea119adfa859e9ea685248fd/3f83910c14748e23837449d33e97da2450ba16a5/"}}, {"POPS": {"sn-1": 0.07395889460496466, "sn-2": 0.07603625842040004, "headgroup": 0.1901771941469178, "total": 0.11339078239076084}, "TotalQuality": {"headgroup": 0.1901771941469178, "tails": 0.07499757651268235, "total": 0.11339078239076084, "FFQuality": 1.799999999999996}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221997532, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 292, "path": "310/972/310972e588b9d3b8bb3049c5a4ee1977889c6559/a4d8e0ad017d67cfb566b576d573778c671c4cba/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23698818505644462, "total": 0.23698818505644462}, "POPC": {"sn-1": 0.725695967285622, "sn-2": 0.5206531407410252, "headgroup": 0.7377376604873381, "total": 0.6613622561713285}, "TotalQuality": {"headgroup": 0.18443441512183453, "tails": 0.21504068476744204, "total": 0.22458761030694327, "FFQuality": 3.1857999999999995}, "system": {"DOI": "10.5281/zenodo.4349753", "SOFTWARE": "gromacs", "TRJ": [["50cholcent.xtc"]], "TPR": [["50chol.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["topol.top"]], "COMPOSITION": {"CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [61, 61]}, "POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [61, 61]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 9760}}, "TRAJECTORY_SIZE": 24136677744, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 54656, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "ID": 250, "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/"}}, {"POPE": {"sn-1": 0.65878334711323, "sn-2": 0.709308331072225, "headgroup": 0.18339507008506867, "total": 0.5171622494235079}, "TotalQuality": {"headgroup": 0.18339507008506867, "tails": 0.6840458390927275, "total": 0.5171622494235079}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v1_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v1", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v1.gro"]], "TRAJECTORY_SIZE": 1272324484, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 86, "path": "f7d/d0c/f7dd0ccee0149dc3104b9b31f6f8966d45c2d520/8b79c7ddba192facb419ac449b28d32804d9f882/"}}, {"POPS": {"sn-1": 0.01376749925468692, "sn-2": 0.06400484466847896, "headgroup": 0.17704439372249758, "total": 0.0849389125485545}, "TotalQuality": {"headgroup": 0.17704439372249758, "tails": 0.038886171961582935, "total": 0.0849389125485545, "FFQuality": 2.1999999999999993}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221984508, "TPR": [["for-md-CHARMM36_POPS_298K_v1.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 106, "path": "f40/bb6/f40bb6ab5d44402be07059e8df74b5a8200f031e/6774168dfec0a5a7377c8a46341eba603f320cf7/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23551560792811294, "total": 0.23551560792811294}, "POPC": {"sn-1": 0.5978451670045603, "sn-2": 0.4938144920624426, "headgroup": 0.7060876308661784, "total": 0.5992490966443937}, "TotalQuality": {"headgroup": 0.1765219077165446, "tails": 0.19533635936540358, "total": 0.20869117614312666, "FFQuality": 3.3857999999999997}, "system": {"AUTHORS_CONTACT": "Fernando Favela", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:CHOL(1:1)_T298K", "TEMPERATURE": 298.0, "DATEOFRUNNING": "04/10/2021", "NUMBER_OF_ATOMS": 114250, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [128, 128], "MAPPING": "mappingCHOLESTEROLslipid.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20334, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100100.0, "SOFTWARE_VERSION": "4.6.3", "FF": "slipids", "SOFTWARE": "gromacs", "PREEQTIME": 70, "DOI": "10.5281/zenodo.159434", "TRAJECTORY_SIZE": 425433616, "TPR": [["popc50_T298_every100ps.tpr"]], "TRJ": [["popc50_T298_every100ps.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 82, "path": "8cb/989/8cb989e1813b93d1144d731ffbbc04a5cfcfb6a6/2db4e1d512355edd21cedbc0d28a45659dd6faa9/"}}, {"POPC": {"sn-1": 0.25328978176934624, "sn-2": 0.4158128088715165, "headgroup": 0.17404554178734213, "total": 0.2810493774760683}, "TotalQuality": {"headgroup": 0.17404554178734213, "tails": 0.3345512953204314, "total": 0.2810493774760683, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.6656031", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "ChiuGromos_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCchiuGromos.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/ohs/NMRlipids/temp/", "PUBLICATION": "http://dx.doi.org/10.1021/jp807056c", "AUTHORS_CONTACT": "Ollila Samuli", "SYSTEM": "128POPC_3552SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Chiu Gromos", "FF_SOURCE": "http://dx.doi.org/10.1021/jp807056c", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "GRO": [["popcRUN2.gro"]], "TRAJECTORY_SIZE": 2078455608, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "29/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 422, "path": "ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/"}}, {"POPS": {"sn-1": 0.08354137554794926, "sn-2": 0.05691879776264358, "headgroup": 0.16586168603605084, "total": 0.10210728644888123}, "TotalQuality": {"headgroup": 0.16586168603605084, "tails": 0.07023008665529643, "total": 0.10210728644888123, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221942672, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 26, "path": "371/d53/371d534a1bb41fd81e137717e473e6916c9bbf70/7c24007a3d9cbe605a31999850e929ebfaf530f7/"}}, {"POPS": {"sn-1": 0.6378277584214004, "sn-2": 0.6865909363391077, "headgroup": 0.161393286709249, "total": 0.495270660489919}, "TotalQuality": {"headgroup": 0.161393286709249, "tails": 0.662209347380254, "total": 0.495270660489919, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.1488094", "SOFTWARE": "gromacs", "TRJ": [["ECClipids_purePOPS_298K.xtc"]], "TPR": [["ECClipids_purePOPS_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K_ECC-lipid", "SOFTWARE_VERSION": 2018.0, "FF": "ECC-lipids, SPC water model, ECC-ions", "FF_SOURCE": "https://github.com/jmelcr/ecc_lipids", "FF_DATE": null, "CPT": [["ECClipids_purePOPS_298K.cpt"]], "LOG": null, "TOP": [["ECClipids_purePOPS_298K.top"]], "GRO": [["ECClipids_purePOPS_298K.gro"]], "TRAJECTORY_SIZE": 3670357092, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 443, "path": "a33/b16/a33b16c62911e46c6cfeffc5c1cbf9eeb548da67/c8e02bee0bb725a95396e3d471060434dba329e6/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.19973581633058854, "total": 0.19973581633058854}, "POPC": {"sn-1": 0.4432300175236248, "sn-2": 0.3920131649218657, "headgroup": 0.6422054908213944, "total": 0.4924828910889616}, "TotalQuality": {"headgroup": 0.1605513727053486, "tails": 0.15433935188833345, "total": 0.17305467685488754, "FFQuality": 3.6858000000000004}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 54656, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [61, 61], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 16879084688, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc50chol.tpr"]], "TRJ": [["popc50chol.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 13, "path": "436/81a/43681aac9491f23ea55f7cdf39b5df580f8e0279/c89a204992c50aa5c464e5ef5b4981c3b24fbe13/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.2530816138805501, "total": 0.2530816138805501}, "POPC": {"sn-1": 0.41650706821480676, "sn-2": 0.5650036809614533, "headgroup": 0.6160256399983612, "total": 0.5325121297248737}, "TotalQuality": {"headgroup": 0.1540064099995903, "tails": 0.18595924711717005, "total": 0.19639843590135597, "FFQuality": 2.9857999999999993}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC50%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30128, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [40, 40], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [40, 40], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4496, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_50CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14068", "TRAJECTORY_SIZE": 1111756544, "TPR": [["POPC_50CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 9, "path": "16a/a70/16aa70c118dbfdbb7bd8e0462575e2776e0dec9a/ba8633f6385dbf4c344b8a7580603620b0d52603/"}}, {"POPC": {"sn-1": 0.4716551821625286, "sn-2": 0.4534631047725633, "headgroup": 0.6141734066246132, "total": 0.5130972311865684}, "CHOL": {"headgroup": NaN, "tail": 0.19925414692865337, "total": 0.19925414692865337}, "TotalQuality": {"headgroup": 0.1535433516561533, "tails": 0.16545332259904982, "total": 0.17808784452880544, "FFQuality": 3.5858}, "system": {"DOI": "10.5281/zenodo.163345", "SOFTWARE": "openMM", "TRJ": [["step8_1.dcd"]], "PDB": [["step5_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [40, 40]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [40, 40]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 7200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "80POPC_80CHOL_7200SOL_303K", "SOFTWARE_VERSION": "v7", "FF": "CHARMM36", "FF_SOURCE": "starting structure from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/)", "FF_DATE": null, "CHK": [["step8_1.chk"]], "TOP": [["step5_charmm2omm.psf"]], "CRD": [["step5_charmm2omm.crd"]], "TRAJECTORY_SIZE": 4589600276, "TRJLENGTH": 100000.00029814057, "NUMBER_OF_ATOMS": 38240, "DATEOFRUNNING": "05/07/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 451, "path": "051/412/051412bed812cc77b3a749ee330cd740ab78eeef/051412bed812cc77b3a749ee330cd740ab78eeef/"}}, {"POPS": {"sn-1": 0.5609154268290862, "sn-2": 0.5309043807527105, "headgroup": 0.15249268294406695, "total": 0.4147708301752879}, "TotalQuality": {"headgroup": 0.15249268294406695, "tails": 0.5459099037908983, "total": 0.4147708301752879, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153468580, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 425, "path": "d0a/acf/d0aacf2392a074c84c540c30058708ec75394c32/64c2fa23c30e1f8471d6686ac85846875094a9d4/"}}, {"POPS": {"sn-1": 0.09987538327706348, "sn-2": 0.2435631663068184, "headgroup": 0.1444460850046401, "total": 0.16262821152950732}, "TotalQuality": {"headgroup": 0.1444460850046401, "tails": 0.17171927479194093, "total": 0.16262821152950732, "FFQuality": 0.3999999999999976}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221910896, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v2.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v2_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 338, "path": "02b/984/02b98418d9965749ac943ecae9627cfdd1dfbdcd/7339faa76da6c93cfee03e59f399e2eed1628b53/"}}, {"POPC": {"sn-1": 0.6536095964776183, "sn-2": 0.5736841052641851, "headgroup": 0.5576700370915635, "total": 0.5949879129444556}, "CHOL": {"headgroup": NaN, "tail": 0.260704174715806, "total": 0.260704174715806}, "TotalQuality": {"headgroup": 0.13941750927289087, "tails": 0.2185877563966769, "total": 0.2139230219150654, "FFQuality": 3.2858}, "system": {"DOI": "10.5281/zenodo.3871006", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [36, 28]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "64POPC_64CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 185886736, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 25216, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 85, "path": "814/7cf/8147cf489ede30f8e44247cb5f5b2b3a72649d88/1cb6538530c40abb28ad1480cb53f8faca939de8/"}}, {"POPS": {"sn-1": 0.028117999368823664, "sn-2": 0.34316309803384876, "headgroup": 0.13639764889169784, "total": 0.1692262487647901}, "TotalQuality": {"headgroup": 0.13639764889169784, "tails": 0.1856405487013362, "total": 0.1692262487647901, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1487906", "SOFTWARE": "gromacs", "TRJ": [["lipid17_ff99-ions_298K.xtc"]], "TPR": [["lipid17_ff99-ions_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and ff99 ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["lipid17_ff99-ions_298K.cpt"]], "LOG": null, "TOP": [["lipid17_ff99-ions_298K.top"]], "GRO": [["lipid17_ff99-ions_298K.gro"]], "TRAJECTORY_SIZE": 3652448252, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "10/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 521, "path": "12a/1ec/12a1ecac877f46809c4377d1e8fb72977396ad94/6149c1c887124543c661efab6619943bf59e7de5/"}}, {"POPS": {"sn-1": 0.010494472721375936, "sn-2": 0.043977112526548276, "headgroup": 0.1288402081536135, "total": 0.0611039311338459}, "TotalQuality": {"headgroup": 0.1288402081536135, "tails": 0.027235792623962106, "total": 0.0611039311338459, "FFQuality": 2.3999999999999995}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/disk1/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153482344, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "04/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 502, "path": "2b1/62c/2b162c80ec2f03952098021beb74ba2cdd3d16c2/d499d1361ef77c3d931995eefdc3d2dbec565ef0/"}}, {"POPS": {"sn-1": 0.611364394341274, "sn-2": 0.49437577657106274, "headgroup": 0.1251881110171467, "total": 0.4103094273098278}, "TotalQuality": {"headgroup": 0.1251881110171467, "tails": 0.5528700854561683, "total": 0.4103094273098278, "FFQuality": 0.6000000000000005}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153469664, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 473, "path": "351/942/3519421ff6c7df40e1da7ac6b6e9ea4d06c911ca/1419f364222a22aadc90d4ec0963e18173e1df2a/"}}, {"POPG": {"sn-1": 0.09804306431192422, "sn-2": 0.4812668001855044, "headgroup": 0.11602082640085662, "total": 0.23177689696609508}, "TotalQuality": {"headgroup": 0.11602082640085662, "tails": 0.2896549322487143, "total": 0.23177689696609508}, "system": {"DOI": "10.5281/zenodo.546133", "SOFTWARE": "gromacs", "TRJ": [["md50ns_chunk03.xtc"]], "TPR": [["md50ns_chunk02.tpr"]], "PREEQTIME": 200, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Favela-Rosales, Fernando", "SYSTEM": "288POPG_10664SOL_288SOD_298K", "SOFTWARE_VERSION": "5.0.4", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10664}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 288}}, "TRAJECTORY_SIZE": 642454772, "TRJLENGTH": 50020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 68856, "DATEOFRUNNING": "01/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {"10.5281/zenodo.4748647": "10.1021/jacs.1c05549/1", "unpublished/ferreiraPOPG": "unpublished/ferreiraPOPG/1"}}, "FORMFACTOR": {}}, "ID": 207, "path": "b56/b24/b56b24dc9838e1bfc337c1cc2f2880a82d5f7330/09d478c46cc9c5fe4f3d50ce4ca26d28e59fd099/"}}, {"POPS": {"sn-1": 0.16389999689929194, "sn-2": 0.2618907924811153, "headgroup": 0.11253787152400115, "total": 0.17944288696813615}, "TotalQuality": {"headgroup": 0.11253787152400115, "tails": 0.21289539469020363, "total": 0.17944288696813615, "FFQuality": 0.2999999999999975}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221912104, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v1.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v1_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 529, "path": "ce5/80e/ce580ea7b4e991122666ed4fc3c779e3783cbc95/e2c64d1a46b3571951cce2c90ab7302a8f300a9b/"}}, {"POPS": {"sn-1": 0.018574918490646623, "sn-2": 0.03697969169200126, "headgroup": 0.10782837364171133, "total": 0.054460994608119734}, "TotalQuality": {"headgroup": 0.10782837364171133, "tails": 0.02777730509132394, "total": 0.054460994608119734, "FFQuality": 2.2999999999999963}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153497768, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "05/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 480, "path": "7e2/66a/7e266a6989c04c46a79a2f444b521c595053c4e1/7de7367161b8ffa3b3388f6b5f61825aacf8a360/"}}, {"POPE": {"sn-1": 0.8688049932836277, "sn-2": 0.5714501743469143, "headgroup": 0.10205439448148644, "total": 0.5141031873706762}, "TotalQuality": {"headgroup": 0.10205439448148644, "tails": 0.720127583815271, "total": 0.5141031873706762}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237168772, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 29, "path": "ca4/038/ca403878babec6f48159c1355f202089c0fd7fc0/81adbfa5c49ae97cb93b9bbe06fa673662c1a44a/"}}, {"POPE": {"sn-1": 0.8591030201428288, "sn-2": 0.5695665435757574, "headgroup": 0.10120565384340914, "total": 0.5099584058539984}, "TotalQuality": {"headgroup": 0.10120565384340914, "tails": 0.7143347818592931, "total": 0.5099584058539984}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237208392, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 74, "path": "ba8/888/ba888896d74d078c25b29ae4c106c0096146205f/7ac0f9ece8f6b64afaefad36e542a4162bac4b33/"}}, {"POPC": {"sn-1": 0.35823602551199873, "sn-2": 0.6662728851425807, "headgroup": 0.5371480674794724, "total": 0.5205523260446839}, "TotalQuality": {"headgroup": 0.08865041348049887, "tails": 0.08454199506866401, "total": 0.08591146787260896}, "system": {"DOI": "10.5281/zenodo.3871008", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [22, 30]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [38, 38]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "52POPC_76CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 180462252, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 24496, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 490, "path": "0e9/f5e/0e9f5e64ad7244273eb2f544966ba7dd606fbbb1/2578273ee378997849b0bec8b8b3414797cdce73/"}}, {"POPE": {"sn-1": 0.12493798795384692, "sn-2": 0.3522156361006782, "headgroup": 0.08503075007637345, "total": 0.18739479137696616}, "TotalQuality": {"headgroup": 0.08503075007637345, "tails": 0.23857681202726255, "total": 0.18739479137696616, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.4424292", "SOFTWARE": "gromacs", "TRJ": [["md_400_500.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "PE", "MAPPING": "mappingPOPElipid17.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "PE\u00d3N, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2020.1, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 25700881840, "TRJLENGTH": 100002.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 195, "path": "b58/0d1/b580d13983ed1b38cf975bc3f129c58bf05efd5a/244f4bc5e15f39de659fa2b13e30cd833084af44/"}}, {"POPS": {"sn-1": 0.005095041411063241, "sn-2": 0.04107933019433745, "headgroup": 0.0799494710858851, "total": 0.042041280897095266}, "TotalQuality": {"headgroup": 0.0799494710858851, "tails": 0.023087185802700347, "total": 0.042041280897095266, "FFQuality": 2.099999999999999}, "system": {"DOI": "10.5281/zenodo.1487761", "SOFTWARE": "gromacs", "TRJ": [["lipid17_pure-POPS_298K.xtc"]], "TPR": [["lipid17_pure-POPS_298K.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and Dang ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["lipid17_pure-POPS_298K.top"]], "GRO": [["lipid17_pure-POPS_298K.gro"]], "TRAJECTORY_SIZE": 3652498440, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 483, "path": "611/eb1/611eb1451b3406f9a07395e74c89a779da77dd0e/7dacf9299757643c2ab76db9536d80031346829f/"}}, {"POPC": {"sn-1": 0.35762497671143484, "sn-2": 0.6035711597652129, "headgroup": 0.07789850325528093, "total": 0.3463648799106429}, "TotalQuality": {"headgroup": 0.07789850325528093, "tails": 0.48059806823832385, "total": 0.3463648799106429, "FFQuality": 0.25499999999999967}, "system": {"DOI": "10.5281/zenodo.34488", "SOFTWARE": "gromacs", "TRJ": [["popcRUN_10-60ns.xtc"]], "TPR": [["popcRUN.tpr"]], "PREEQTIME": 10, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Orange_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCorange.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli; M\u00e4\u00e4tt\u00e4, Jukka; Monticelli, Luca", "SYSTEM": "72POPC_2880SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Orange", "FF_SOURCE": "http://perso.ibcp.fr/luca.monticelli/research/index.html", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 224597804, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 12384, "DATEOFRUNNING": "16/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 38, "path": "b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/"}}, {"POPC": {"sn-1": 0.07122484359997218, "sn-2": 0.4332085565518668, "headgroup": 0.0704831057642904, "total": 0.19163883530537648}, "TotalQuality": {"headgroup": 0.0704831057642904, "tails": 0.2522167000759195, "total": 0.19163883530537648, "FFQuality": 1.3550000000000006}, "system": {"DOI": "10.5281/zenodo.5997385", "SOFTWARE": "gromacs", "TRJ": [["run_150-500ns.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 150, "TIMELEFTOUT": 250, "UNITEDATOM_DICT": {"POPC": "GROMOSCKP_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgromos-ckp.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "SYSTEM": "POPC_298", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": "Lipidbook", "FF_DATE": "February 2022", "CPT": [["run.cpt"]], "TOP": [["topol.top"]], "GRO": [["run.gro"]], "TRAJECTORY_SIZE": 13249485536, "TRJLENGTH": 350010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "08/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 202, "path": "e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/"}}, {"POPE": {"sn-1": 0.5293367640199336, "sn-2": 0.2679880618599914, "headgroup": 0.05932663974677594, "total": 0.2855504885422337}, "TotalQuality": {"headgroup": 0.05932663974677594, "tails": 0.3986624129399625, "total": 0.2855504885422337, "FFQuality": 0.7999999999999952}, "system": {"DOI": "10.5281/zenodo.7602770", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["step3_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 10, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude1.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 5040}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude", "FF_SOURCE": "initial structures from CHARMM-GUI", "FF_DATE": "Dec20222", "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 8179881760, "TRJLENGTH": 360000.0, "NUMBER_OF_ATOMS": 51408, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 731, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "208/241/208241f86895519f5cc67cbea2131b7b265b6ec3/208241f86895519f5cc67cbea2131b7b265b6ec3/"}}, {"POPC": {"sn-1": 0.0834586179574383, "sn-2": 0.2553781859929133, "headgroup": 0.09779415311778555, "total": 0.14554365235604572}, "TotalQuality": {"headgroup": 0.04211642727045257, "tails": 0.07296241725688722, "total": 0.06268042059474234, "FFQuality": 0.3290000000000015}, "system": {"DOI": "10.5281/zenodo.4643985", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol4.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [42, 42]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6794}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "44CHOL_84POPC_6794SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3124344744, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 26026, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/4"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/7"}, "ID": 206, "path": "b04/7ff/b047ffe7ca543800f5d13bc850bbb66924b7231b/76a77f734fea9fcca1189a8c5b4533a68d73ead5/"}}, {"POPC": {"sn-1": 0.8315358516076383, "sn-2": 0.7838748436364104, "headgroup": 0.02439075020876, "total": 0.5466004818176029}, "TotalQuality": {"headgroup": 0.02439075020876, "tails": 0.8077053476220244, "total": 0.5466004818176029, "FFQuality": 1.0450000000000015}, "system": {"AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "FF_DATE": "?/?/????", "SYSTEM": "POPC_T298K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA"}, "PUBLICATION": "Ferreira et al. Phys. Chem. Chem. Phys., 2013,15, 1976-1989", "FFSOL": "SPC", "NUMBER_OF_ATOMS": 28526, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "COMPOSITION": {"POPC": {"NAME": "PLA", "COUNT": [64, 64], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 7290, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 50010.0, "TRAJECTORY_SIZE": 3424404744, "SOFTWARE_VERSION": 4.5, "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 270, "DOI": "10.5281/zenodo.4643875", "DATEOFRUNNING": "01/10/2021", "TPR": [["popc407.tpr"]], "TRJ": [["traj.trr"]], "TOP": [["topol.top"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 497, "path": "b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/"}}, {"POPC": {"sn-1": 0.8154162029924629, "sn-2": 0.5047948193931143, "headgroup": 0.025250535573208766, "total": 0.44848718598626197}, "TotalQuality": {"headgroup": 0.022192853531140515, "tails": 0.5801708594467868, "total": 0.39417819080823807, "FFQuality": 0.754750000000004}, "system": {"DOI": "10.5281/zenodo.4643899", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [60, 60]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 7290}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "8CHOL_120POPC_7290SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3402320328, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 28342, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/2"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/2"}, "ID": 305, "path": "b16/7e2/b167e26f39a390c69bc605c2217f732d854c6395/f5de1720a24e1896cf96afc94fc4ef028adc47d0/"}}, {"POPC": {"sn-1": 0.373337971436036, "sn-2": 0.71223203549704, "headgroup": 0.029147661152617015, "total": 0.3715725560285643}, "TotalQuality": {"headgroup": 0.02152628783854162, "tails": 0.40086050671051693, "total": 0.27441576708652515, "FFQuality": 0.26610000000000245}, "system": {"DOI": "10.5281/zenodo.4643914", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol7.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [55, 55]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [9, 9]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 8481}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "18CHOL_110POPC_8481SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3803560560, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 31685, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/3"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/4"}, "ID": 589, "path": "c8d/54f/c8d54fda73085e3f9685615b4cccc6a3dffc7442/62808d96749eaff3b5572316cb0fbaa4d0863267/"}}, {"POPC": {"sn-1": 0.16841229052615952, "sn-2": 0.23727839387497643, "headgroup": 0.0667080378266546, "total": 0.15746624074259685}, "CHOL": {"headgroup": NaN, "tail": 0.1705058193671692, "total": 0.1705058193671692}, "TotalQuality": {"headgroup": 0.01667700945666365, "tails": 0.0933377903919343, "total": 0.08199301502744151, "FFQuality": 1.285799999999998}, "system": {"DOI": "10.5281/zenodo.4643862", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10314}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "64CHOL_64POPC_10314SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "TRAJECTORY_SIZE": 4336587144, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 36126, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "ID": 299, "path": "f62/739/f627391cd6cddf82078a7a12c4cd22767535b6fe/d9c93bb0ae93ede37c230593a348691012519efc/"}}, {"POPC": {"sn-1": 0.26540403605200147, "sn-2": 0.11675622323781035, "headgroup": 0.0647363069749163, "total": 0.14896552208824268}, "CHOL": {"headgroup": NaN, "tail": 0.17393219317717298, "total": 0.17393219317717298}, "TotalQuality": {"headgroup": 0.016184076743729073, "tails": 0.09125308070551971, "total": 0.08072442881635392, "FFQuality": 1.185799999999998}, "system": {"DOI": "10.5281/zenodo.4537794", "SOFTWARE": "gromacs", "TRJ": [["prod.xtc"]], "TPR": [["prod.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_POPC", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 20480}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "256POPC_256CHOL_20480SOL_303K_Berger", "SOFTWARE_VERSION": "Gpu-version 2020.1", "FF": "Berger", "FF_SOURCE": "https://zenodo.org/record/13285", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 36993890772, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 82176, "DATEOFRUNNING": "17/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 59, "path": "47b/bc6/47bbc6850bfeb294257b895017d8121a3db43510/1f6f2676b102f0c972acc567b952f3189582cdab/"}}, {"POPC": {"sn-1": 0.12420479742571706, "sn-2": 0.181269527842239, "headgroup": 0.0797682375753802, "total": 0.12841418761444542}, "TotalQuality": {"headgroup": 0.012171667110501128, "tails": 0.023305841466366273, "total": 0.01959445001441123}, "system": {"DOI": "10.5281/zenodo.4644028", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [25, 25]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [39, 39]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5782}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "78CHOL_50POPC_5782SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 2666093112, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22208, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/6"}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 15, "path": "9a1/605/9a16054f3de88c6236c869a48b7ba22a4560c031/1ee911c0a7597ddccc6a2f88e6de0103731df881/"}}, {"POPC": {"sn-1": 0.7649770617868402, "sn-2": 0.8866428019676881, "headgroup": 0.011239278501510883, "total": 0.5542863807520131}, "TotalQuality": {"headgroup": 0.011239278501510883, "tails": 0.8258099318772641, "total": 0.5542863807520131, "FFQuality": 0.878000000000001}, "system": {"AUTHORS_CONTACT": "Hanne Antila ()", "FF_DATE": "?/?/????", "SYSTEM": "Berger_POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "UNITEDATOM_DICT": null, "PUBLICATION": "??", "NUMBER_OF_ATOMS": 65330, "FFSOL": "SPC", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "https://zenodo.org/record/1402417/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 10342, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 100, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 29078150944, "SOFTWARE_VERSION": "Gpu_version_2020.1", "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.4537207", "DATEOFRUNNING": "01/10/2021", "TPR": [["protonated.tpr"]], "TRJ": [["prottraj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 151, "path": "102/dfa/102dfa390326acd775347b1d703ccfa85e033cd8/1ad80d5d253e861f01d8f16e0d1590c6ef962916/"}}, {"POPC": {"sn-1": 0.878720484990951, "sn-2": 0.8421509752170488, "headgroup": 0.009316585188385029, "total": 0.5767293484654616}, "TotalQuality": {"headgroup": 0.009316585188385029, "tails": 0.860435730104, "total": 0.5767293484654616, "FFQuality": 0.9450000000000014}, "system": {"DOI": "10.5281/zenodo.1402417", "SOFTWARE": "gromacs", "TRJ": [["md_dt100_OK_centered.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "UNITEDATOM_DICT": {"POPC": "Berger_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10342}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Bacle Am\u00e9lie; Fuchs Patrick F.J.", "SYSTEM": "256POPC_10342SOL_300K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["start.gro"]], "TRAJECTORY_SIZE": 489830056, "TRJLENGTH": 300100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 44338, "DATEOFRUNNING": "16/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 115, "path": "b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/"}}, {"POPE": {"sn-1": 0.791393751404228, "sn-2": 0.7668437556771703, "headgroup": 0.006299431639673099, "total": 0.5215123129070238}, "TotalQuality": {"headgroup": 0.006299431639673099, "tails": 0.7791187535406991, "total": 0.5215123129070238, "FFQuality": 0.10000000000000009}, "system": {"DOI": "10.5281/zenodo.3231342", "SOFTWARE": "gromacs", "TRJ": [["pope_slipid_400_500_pbc.xtc"]], "TPR": [["topol.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Peon, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2018.3, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["pope_slipid_500ns_pbc.gro"]], "TRAJECTORY_SIZE": 5088142524, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "27/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 414, "path": "415/930/41593025f50adfceb2c888fed44afe0b1b7fe8da/34bafde4722aae82cc5972f9e30a54065d67159a/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.006098089934057693, "total": 0.006098089934057693}, "TotalQuality": {"headgroup": 0.00038113062087860583, "tails": 0.0, "total": 0.00038113062087860583}, "system": {"DOI": "10.5281/zenodo.3857816", "SOFTWARE": "gromacs", "TRJ": [["run2.xtc"]], "TPR": [["run2.tpr"]], "PREEQTIME": 120, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MOLTYPE": "system1", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [76, 74]}, "POPG": {"NAME": "PGR", "MOLTYPE": "system2", "MAPPING": "mappingPOPGlipid17.yaml", "COUNT": [75, 75]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 31572}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 150}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Virtanen, Salla; Ollila, O. H. Samuli", "SYSTEM": "150POPC_150POPG_31572SOL_150SOD_298K", "SOFTWARE_VERSION": null, "FF": "Lipid17", "FF_SOURCE": "starting structure and lipid 17 parameters from https://zenodo.org/record/2585523#.Xbf0FC17FBx", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["gromacsFIXED.top"]], "TRAJECTORY_SIZE": 4953124108, "TRJLENGTH": 200020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 134016, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}, "POPG": {}}, "FORMFACTOR": {}}, "ID": 503, "path": "50a/869/50a869e592b5cb04f2139c462da1fd7814832acd/4416de72d1d15b560aef6adf7222ea774c90b53f/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.006346704670305606, "total": 0.006346704670305606}, "TotalQuality": {"headgroup": 0.00016358869233859985, "tails": 0.0, "total": 0.00016358869233859985}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 137004, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPG": {"NAME": "POPG", "COUNT": [44, 44], "MAPPING": "mappingPOPGcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [175, 175], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 26280, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 88, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "04/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3996952", "TRAJECTORY_SIZE": 7612055464, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 58, "path": "be6/5d5/be65d56aa0b9732c1f75b8e2de40133ac6c5f706/fe08222fa3d4cc603161b05233be0af37dd3cc8b/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.000804792864707181, "total": 0.000804792864707181}, "TotalQuality": {"headgroup": 5.029955404419881e-05, "tails": 0.0, "total": 5.029955404419881e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(1:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 128895, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}}, "FORMFACTOR": {}}, "FF_SOURCE": "NMRlipidsIV", "COMPOSITION": {"POPG": {"NAME": "PGR", "COUNT": [76, 74], "MAPPING": "mappingPOPGlipid17ecc.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [75, 75], "MAPPING": "mappingPOPClipid17ecc_POPCres.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 29865, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 150, "MAPPING": "mappingSODecc.yaml"}}, "TIMELEFTOUT": 15, "TRJLENGTH": 347500.0, "DATEOFRUNNING": "05/10/2021", "FF": "lipid17ecc", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3859339", "TRAJECTORY_SIZE": 8278576984, "TPR": [["topol.tpr"]], "TRJ": [["traj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 146, "path": "5e2/0fe/5e20fe22000d94eb54ce0e030c1dd2439796b331/839c970611cedad2e65068b6e412d84c12831ed6/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0007288054138408372, "total": 0.0007288054138408372}, "TotalQuality": {"headgroup": 4.555033836505232e-05, "tails": 0.0, "total": 4.555033836505232e-05}, "system": {"DOI": "10.5281/zenodo.3613573", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/, https://bitbucket.org/hseara/ions/", "FF_DATE": "??", "TRJ": [["PCPG_CA0.xtc"]], "TPR": [["PCPG_CA0.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [64, 64]}, "POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [64, 64]}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 12800}}, "TRAJECTORY_SIZE": 1340011568, "TRJLENGTH": 500100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 71936, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}, "POPG": {}}, "FORMFACTOR": {}}, "ID": 307, "path": "c74/6ca/c746ca52b71d685e53a802e8046e1253baf6af2b/8850a90345eb033df4ae3228c3b9fa1fbbe40162/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0013681984226884207, "total": 0.0013681984226884207}, "TotalQuality": {"headgroup": 3.5265827300036665e-05, "tails": 0.0, "total": 3.5265827300036665e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 136959, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "NMRlipidsIV", "COMPOSITION": {"POPG": {"NAME": "PGR", "COUNT": [44, 44], "MAPPING": "mappingPOPGlipid17ecc.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [175, 175], "MAPPING": "mappingPOPClipid17ecc_POPCres.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 26265, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 88, "MAPPING": "mappingSODecc.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "05/10/2021", "FF": "lipid17ecc", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3997154", "TRAJECTORY_SIZE": 7607903024, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 429, "path": "2b9/b0d/2b9b0d32b79cea2fe66a283bf52e9c1f648393e4/b9251450aa7886b4109908c1ada3d666a77ba77b/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0002977490802172787, "total": 0.0002977490802172787}, "TotalQuality": {"headgroup": 1.860931751357992e-05, "tails": 0.0, "total": 1.860931751357992e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(1:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 133800, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPG": {"NAME": "POPG", "COUNT": [75, 75], "MAPPING": "mappingPOPGcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [75, 75], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 31500, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 150, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3997116", "TRAJECTORY_SIZE": 7413293748, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 592, "path": "0c2/1a9/0c21a9be136ea0eb9df9e5c6cdc19f723a0af245/9ac73b6a98acb54a7a67a5d690794ad7f1e4a1d1/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0003512302701720698, "total": 0.0003512302701720698}, "TotalQuality": {"headgroup": 9.053091894445334e-06, "tails": 0.0, "total": 9.053091894445334e-06}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 136959, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "10.5281/zenodo.2585523", "COMPOSITION": {"POPG": {"NAME": "PGR", "MOLTYPE": "system2", "COUNT": [44, 44], "MAPPING": "mappingPOPGlipid17.yaml"}, "POPC": {"NAME": "PC", "MOLTYPE": "system1", "COUNT": [175, 175], "MAPPING": "mappingPOPClipid17.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 26265, "MAPPING": "mappingTIP3Pwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 88, "MAPPING": "mappingSODlipid17.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 350040.0, "DATEOFRUNNING": "03/10/2021", "FF": "lipid17", "SOFTWARE": "gromacs", "PREEQTIME": 50, "DOI": "10.5281/zenodo.3693681", "TRAJECTORY_SIZE": 4438480544, "TPR": [["topol.tpr"]], "TRJ": [["trajSKIP.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 317, "path": "25a/ce9/25ace931487aad89f9e755125358282fe99d8ea8/7ce1e2a0f5027d28b81cab28c850ef64d5c9aff5/"}}] \ No newline at end of file +[{"POPC": {"sn-1": 0.8708787941889814, "sn-2": 0.8472099470688109, "headgroup": 0.7625295260600282, "total": 0.8268727557726069}, "TotalQuality": {"headgroup": 0.7625295260600282, "tails": 0.8590443706288962, "total": 0.8268727557726069, "FFQuality": 0.15499999999999958}, "system": {"DOI": "10.5281/zenodo.6582985", "SOFTWARE": "gromacs", "TRJ": [["popchydr44_0-500ns.xtc"]], "TPR": [["analyze.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPC-OPLS3e.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 8859}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8859SOL_300K_run_with_demond_convert_gromacs", "SOFTWARE_VERSION": null, "FF": "OPLS3e", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["desmond_md_popc200lip500ns.cpt"]], "LOG": null, "TOP": [["desmond_md_popc200lip500ns-in_converted.top"]], "GRO": [["desmond_md_popc200lip500ns-in_converted.gro"]], "TRAJECTORY_SIZE": 9968773016, "TRJLENGTH": 4998.7000744864345, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53377, "DATEOFRUNNING": "29/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "WARNINGS": {"TIMESTEP": "incorrect"}, "ID": 1, "path": "692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/1f0e4272f1802217f3e07b5599a6011f2b7ddac7/"}}, {"POPC": {"sn-1": 0.5370672942742803, "sn-2": 0.6898582199448001, "headgroup": 0.6989747799191783, "total": 0.6419667647127529}, "TotalQuality": {"headgroup": 0.6989747799191783, "tails": 0.6134627571095402, "total": 0.6419667647127529, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218044, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 462, "path": "417/57f/41757fcae2788b4acce2e9b601bfa7c768e8e7b0/fbeaaf46fef02433daa4c430bec6db90de985429/"}}, {"POPC": {"sn-1": 0.7008733814974387, "sn-2": 0.7550935357323754, "headgroup": 0.6958757385395111, "total": 0.7172808852564417}, "TotalQuality": {"headgroup": 0.6958757385395111, "tails": 0.727983458614907, "total": 0.7172808852564417, "FFQuality": 0.6450000000000011}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1096646056, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 658, "path": "7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/"}}, {"POPC": {"sn-1": 0.43080916026657096, "sn-2": 0.5516555625831702, "headgroup": 0.6922261392259066, "total": 0.5582302873585493}, "TotalQuality": {"headgroup": 0.6922261392259066, "tails": 0.4912323614248706, "total": 0.5582302873585493, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207239596, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 123, "path": "bcf/4b1/bcf4b194b7312e8a2e8001a271bc4e6f1a7ec02d/23bf9b7088bceeb0d6a99884d4bc9acfd8dd60c4/"}}, {"POPC": {"sn-1": 0.4669312035575053, "sn-2": 0.6519015813231679, "headgroup": 0.686139144130617, "total": 0.6016573096704301}, "TotalQuality": {"headgroup": 0.686139144130617, "tails": 0.5594163924403366, "total": 0.6016573096704301, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091855732, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 281, "path": "225/02e/22502e7ac9fc0c6b000bbaf11c853b15aea4da61/71e868c8cfd294df5b3678d9ce7401621825d218/"}}, {"POPC": {"sn-1": 0.41168254116810904, "sn-2": 0.4350470456778178, "headgroup": 0.6858588261062053, "total": 0.5108628043173774}, "TotalQuality": {"headgroup": 0.6858588261062053, "tails": 0.4233647934229634, "total": 0.5108628043173774, "FFQuality": 1.1220000000000008}, "system": {"DOI": "10.5281/zenodo.3434396", "SOFTWARE": "gromacs", "TRJ": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.xtc"]], "TPR": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Nencini, Ricky", "SYSTEM": "200POPC_9000SOL_303K_noNBFIX", "SOFTWARE_VERSION": null, "FF": "CHARMM36 noNBFIX", "FFSOL": "TIP3P", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.cpt"]], "LOG": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.log"]], "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 591921152, "TRJLENGTH": 297500.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 53800, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 90, "path": "f31/0bd/f310bd1589844f2402c3096357d1ba41b57d8829/07ade0eade753c9826df16a5e5707e5db67f44d8/"}}, {"POPC": {"sn-1": 0.4823450803434129, "sn-2": 0.6733127928381457, "headgroup": 0.6831924556324407, "total": 0.6129501096046664}, "TotalQuality": {"headgroup": 0.6831924556324407, "tails": 0.5778289365907793, "total": 0.6129501096046664, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207232304, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 98, "path": "74f/eeb/74feeb08b7b5b2dcf54639ef1c51b9d2c4731c81/17067c369e136d719304061da5b010059645e3bf/"}}, {"POPC": {"sn-1": 0.525441005507562, "sn-2": 0.6399471560751602, "headgroup": 0.6823386067652367, "total": 0.615908922782653}, "TotalQuality": {"headgroup": 0.6823386067652367, "tails": 0.5826940807913611, "total": 0.615908922782653, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207248740, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 361, "path": "6d5/131/6d5131733214a5cdb69b1fa19d5e18a4b6694320/fac5ed76c777849ada7cde50ca64a6e06f0af9bc/"}}, {"POPC": {"sn-1": 0.39907407380517085, "sn-2": 0.5336123868723649, "headgroup": 0.6820185174176149, "total": 0.5382349926983836}, "TotalQuality": {"headgroup": 0.6820185174176149, "tails": 0.4663432303387679, "total": 0.5382349926983836, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207242644, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 301, "path": "bfa/add/bfaadd3db34555a7cb9c66667493f5b534350c7d/3932a021491cd526f760fe7b872b92c780a4cddc/"}}, {"POPC": {"sn-1": 0.5060580861623903, "sn-2": 0.6641376709851813, "headgroup": 0.6798503745972617, "total": 0.6166820439149444}, "TotalQuality": {"headgroup": 0.6798503745972617, "tails": 0.5850978785737858, "total": 0.6166820439149444, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218516, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 554, "path": "764/ddd/764dddf7870cc2563bdb74f5b2812b1004ecb63b/bdd86df237be0af314ed4de8ddeb90252d3636af/"}}, {"POPC": {"sn-1": 0.4220413607082264, "sn-2": 0.5730426659740354, "headgroup": 0.6775658276517832, "total": 0.5575499514446817}, "TotalQuality": {"headgroup": 0.6775658276517832, "tails": 0.4975420133411309, "total": 0.5575499514446817, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207241656, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 99, "path": "bd9/801/bd98012f8548b7c22429790489240ca0e79aeb83/0fd7285aeef1d21f45deec3262aa06cd18f50df5/"}}, {"POPC": {"sn-1": 0.34568601432542073, "sn-2": 0.39620797607857694, "headgroup": 0.6771446588856886, "total": 0.4730128830965621}, "TotalQuality": {"headgroup": 0.6771446588856886, "tails": 0.3709469952019988, "total": 0.4730128830965621, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.6336691", "SOFTWARE": "gromacs", "TRJ": [["centered-40-500ns.xtc"]], "TPR": [["production.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8880SOL_300K", "SOFTWARE_VERSION": 2019.5, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": null, "TRAJECTORY_SIZE": 9042621000, "TRJLENGTH": 460010.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53440, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 164, "path": "ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/"}}, {"POPC": {"sn-1": 0.4060751473623207, "sn-2": 0.4858766117404586, "headgroup": 0.6737721778392651, "total": 0.5219079789806814}, "TotalQuality": {"headgroup": 0.6737721778392651, "tails": 0.4459758795513896, "total": 0.5219079789806814, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091881264, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 541, "path": "743/c36/743c36ad0b4bad2cd26b7abd2ff584f49613424e/dcb93acdf33d8c5ac48ade40e4563f0842c3aa9e/"}}, {"POPC": {"sn-1": 0.4099528314222099, "sn-2": 0.5743260814738793, "headgroup": 0.6736515194711639, "total": 0.552643477455751}, "TotalQuality": {"headgroup": 0.6736515194711639, "tails": 0.4921394564480446, "total": 0.552643477455751, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091892540, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 310, "path": "5d3/ea3/5d3ea34ae3507e1e3332ae8796a6e9de530fd8e0/88949910e27ce2d96c8bb232b2b7647236920e31/"}}, {"POPC": {"sn-1": 0.4092506885005821, "sn-2": 0.60393530761107, "headgroup": 0.6718898756183737, "total": 0.561691957243342}, "TotalQuality": {"headgroup": 0.6718898756183737, "tails": 0.506592998055826, "total": 0.561691957243342, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4880, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 9516947148, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc.tpr"]], "TRJ": [["popc.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 433, "path": "5fc/43a/5fc43ad145381cb3771e74353a36856ff8e65d2f/a17d97babec638e6f00c218e2582afa04e6ae5d4/"}}, {"POPC": {"sn-1": 0.3588002135981069, "sn-2": 0.40177512197730364, "headgroup": 0.6715931270216368, "total": 0.47738948753234905}, "TotalQuality": {"headgroup": 0.6715931270216368, "tails": 0.3802876677877053, "total": 0.47738948753234905, "FFQuality": 1.2550000000000006}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T300K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 63605, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9767, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["md_dt100_OK_centered.xtc"]], "TIMELEFTOUT": 50, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.1306800", "TRAJECTORY_SIZE": 702797300, "TPR": [["md.tpr"]], "POT": "K", "TEMPERATURE": 300.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 300100.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 558, "path": "a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/"}}, {"POPC": {"sn-1": 0.6515767521154648, "sn-2": 0.7299212955361012, "headgroup": 0.6712846859949648, "total": 0.6842609112155102}, "TotalQuality": {"headgroup": 0.6712846859949648, "tails": 0.690749023825783, "total": 0.6842609112155102, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270803004, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 675, "path": "1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/"}}, {"POPC": {"sn-1": 0.5092221294614236, "sn-2": 0.6500751596813316, "headgroup": 0.6693622786733372, "total": 0.6095531892720308}, "TotalQuality": {"headgroup": 0.6693622786733372, "tails": 0.5796486445713775, "total": 0.6095531892720308, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091851556, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 224, "path": "256/b0c/256b0c2225ce6947b66b5a32c878ab4a46eb4e1a/ac93914e3714a2bb315ba4bf75c9b4b3f9db6607/"}}, {"POPC": {"sn-1": 0.37040273101027243, "sn-2": 0.3824518158975262, "headgroup": 0.6666608918231535, "total": 0.47317181291031735}, "TotalQuality": {"headgroup": 0.6666608918231535, "tails": 0.3764272734538993, "total": 0.47317181291031735, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_l.xtc"]], "TPR": [["POPC_l.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_L", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_l.cpt"]], "LOG": null, "TOP": [["POPC_l.top"]], "TRAJECTORY_SIZE": 1087448640, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 701, "path": "289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/"}}, {"POPC": {"sn-1": 0.396009644198466, "sn-2": 0.48199612752737386, "headgroup": 0.6654416524242291, "total": 0.5144824747166896}, "TotalQuality": {"headgroup": 0.6654416524242291, "tails": 0.4390028858629199, "total": 0.5144824747166896, "FFQuality": 1.1220000000000008}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["traj_comp.xtc"]], "TIMELEFTOUT": 20, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3474863", "TRAJECTORY_SIZE": 6035770840, "TPR": [["mdrun.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 500010.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 428, "path": "b4f/866/b4f866c0dabffa6cd891e91841591d46590f34aa/a231c358dd8c0b7bb4cf558ccdbf022373354a9a/"}}, {"POPC": {"sn-1": 0.411746825021758, "sn-2": 0.5664888978826771, "headgroup": 0.6649023942169509, "total": 0.5477127057071286}, "TotalQuality": {"headgroup": 0.6649023942169509, "tails": 0.4891178614522176, "total": 0.5477127057071286, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207254544, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 70, "path": "d87/a78/d87a78ec32678473762aebb21acac182b28dd9dc/f03ec6ba87add363b18d0fff9c03213bcafa3753/"}}, {"POPC": {"sn-1": 0.3311453779884296, "sn-2": 0.3557914742432265, "headgroup": 0.6571367795052931, "total": 0.44802454391231644}, "TotalQuality": {"headgroup": 0.6571367795052931, "tails": 0.34346842611582806, "total": 0.44802454391231644, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_m.xtc"]], "TPR": [["POPC_m.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_M", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_m.cpt"]], "LOG": null, "TOP": [["POPC_m.top"]], "TRAJECTORY_SIZE": 267767848, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 710, "path": "fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/"}}, {"POPC": {"sn-1": 0.24341776874064247, "sn-2": 0.23465337167695463, "headgroup": 0.6569607038906903, "total": 0.37834394810276245}, "TotalQuality": {"headgroup": 0.6569607038906903, "tails": 0.23903557020879856, "total": 0.37834394810276245, "FFQuality": 1.322000000000001}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_0CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14066", "TRAJECTORY_SIZE": 902127456, "TPR": [["POPC_0CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 150700.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 612, "path": "edf/8a8/edf8a82ed02a87f84c14b740c90dfa718d3f7f8b/1048c4444299bb5adb360e7e17df2b616ab7a4fc/"}}, {"POPC": {"sn-1": 0.3396737258905165, "sn-2": 0.33606884089431954, "headgroup": 0.6536421784502424, "total": 0.4431282484116928}, "TotalQuality": {"headgroup": 0.6536421784502424, "tails": 0.337871283392418, "total": 0.4431282484116928, "FFQuality": 1.4550000000000007}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_s.xtc"]], "TPR": [["POPC_s.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_S", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_s.cpt"]], "LOG": null, "TOP": [["POPC_s.top"]], "TRAJECTORY_SIZE": 66612348, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 678, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/"}}, {"POPC": {"sn-1": 0.8636132698448061, "sn-2": 0.8232205649532889, "headgroup": 0.6502645539684827, "total": 0.7790327962555259}, "TotalQuality": {"headgroup": 0.6502645539684827, "tails": 0.8434169173990476, "total": 0.7790327962555259, "FFQuality": 0.07800000000000029}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": "pre-2020", "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4880, "MAPPING": "mappingTIP3PwaterSlipids.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 13623499200, "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4352287", "DATEOFRUNNING": "12/10/2021", "TPR": [["purepopc.tpr"]], "TRJ": [["purepopccent.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 376, "path": "39b/eb6/39beb6ec9a40f78b9aaad0188ea679cdeeb83078/951177f7e152b408149e2ec4e16d660bccc94563/"}}, {"POPC": {"sn-1": 0.7435965397878104, "sn-2": 0.4175893184737945, "headgroup": 0.6489617047015016, "total": 0.6033825209877022}, "TotalQuality": {"headgroup": 0.6489617047015016, "tails": 0.5805929291308024, "total": 0.6033825209877022, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2022717280, "TRJLENGTH": 300020.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 573, "path": "995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/"}}, {"POPC": {"sn-1": 0.354144040309995, "sn-2": 0.47933283528381715, "headgroup": 0.6473793753840387, "total": 0.4936187503259503}, "TotalQuality": {"headgroup": 0.6473793753840387, "tails": 0.4167384377969061, "total": 0.4936187503259503, "FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72POPC_2239SOL_303K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 16365, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2239, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 303543904, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 144, "path": "7cf/9df/7cf9df0cc6fe319d93e3f5635b2c6b517513cbf5/b1e8bdfc572caaf640f503bff2726ed0a1a793a3/"}}, {"POPC": {"sn-1": 0.5379921639420613, "sn-2": 0.43384854980633947, "headgroup": 0.647259036159231, "total": 0.5396999166358772}, "TotalQuality": {"headgroup": 0.647259036159231, "tails": 0.4859203568742004, "total": 0.5396999166358772, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2018076352, "TRJLENGTH": 300000.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 43, "path": "821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/"}}, {"POPC": {"sn-1": 0.13387055180441257, "sn-2": 0.5268453111879294, "headgroup": 0.642008287411336, "total": 0.43424138346789265}, "TotalQuality": {"headgroup": 0.642008287411336, "tails": 0.330357931496171, "total": 0.43424138346789265, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.5734452", "SOFTWARE": "gromacs", "TRJ": [["popcRUN4.trr"]], "TPR": [["popcRUN4.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgaff.yaml", "COUNT": [63, 63]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3948}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "126POPC_3948SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc4.top"]], "TRAJECTORY_SIZE": 2221175832, "TRJLENGTH": 32210.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28728, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 602, "path": "752/7ec/7527ecdcca76b1db5593639e4e84069b65570f68/5fe5e17ca65737161140a6149290095af1f7056f/"}}, {"POPC": {"sn-1": 0.4793111643973855, "sn-2": 0.7218268071864143, "headgroup": 0.6418149808803848, "total": 0.6143176508213949}, "TotalQuality": {"headgroup": 0.6418149808803848, "tails": 0.6005689857918999, "total": 0.6143176508213949, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.13498", "SOFTWARE": "gromacs", "TRJ": [["50WperL_40ns.xtc"]], "TPR": [["50.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 14400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "288POPC_14400SOL_298K", "SOFTWARE_VERSION": "4.5.5", "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 1204937780, "TRJLENGTH": 40010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 81792, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 63, "path": "6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/"}}, {"POPC": {"sn-1": 0.6967258578925505, "sn-2": 0.7554443946521349, "headgroup": 0.6313973875537857, "total": 0.6945225466994903}, "TotalQuality": {"headgroup": 0.6313973875537857, "tails": 0.7260851262723427, "total": 0.6945225466994903, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.3741793", "SOFTWARE": "gromacs", "TRJ": [["md_OK_100.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Milan Rodriguez, Paula; Fuchs, Patrick F.J.", "SYSTEM": "128POPC_5120SOL_300K", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI, the initial PDB file was modified to match MacRog nomenclature and atom order", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 594600152, "TRJLENGTH": 500100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 457, "path": "63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/"}}, {"POPC": {"sn-1": 0.6008235148072287, "sn-2": 0.5733148488483952, "headgroup": 0.6289550445672022, "total": 0.6010311360742754}, "TotalQuality": {"headgroup": 0.6289550445672022, "tails": 0.587069181827812, "total": 0.6010311360742754, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc3ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217463352, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 752, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/"}}, {"DMPC": {"sn-1": 0.1873727711959831, "sn-2": 0.17455906743805252, "headgroup": 0.6239817916603583, "total": 0.328637876764798}, "TotalQuality": {"headgroup": 0.6239817916603583, "tails": 0.18096591931701783, "total": 0.328637876764798}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-pme.trr"]], "TPR": [["dmpc-md313-pme.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,pme)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-pme.cpt"]], "LOG": [["DMPC-md313-pme.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 22175353872, "TRJLENGTH": 538540.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 789, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/"}}, {"POPC": {"sn-1": 0.7024336937524341, "sn-2": 0.7252897220046648, "headgroup": 0.6199334825068373, "total": 0.682552299421312}, "TotalQuality": {"headgroup": 0.6199334825068373, "tails": 0.7138617078785494, "total": 0.682552299421312, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67109644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 674, "path": "e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/"}}, {"POPC": {"sn-1": 0.38874463155119227, "sn-2": 0.29067194202966384, "headgroup": 0.6151802485119714, "total": 0.43153227403094246}, "TotalQuality": {"headgroup": 0.6151802485119714, "tails": 0.3397082867904281, "total": 0.43153227403094246, "FFQuality": 0.8550000000000002}, "system": {"DOI": "10.5281/zenodo.30898", "SOFTWARE": "gromacs", "TRJ": [["0m_popc_amb_100_200ns.xtc"]], "TPR": [["run_200ns_gpu.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Girych Mykhailo; Ollila O. H. Samuli", "SYSTEM": "128POPC_5120SOL_298K", "SOFTWARE_VERSION": "5.0.3", "FF": "Lipid14 with Verlet scheme", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 1205630200, "TRJLENGTH": 100010.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 30, "path": "eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/"}}, {"POPC": {"sn-1": 0.8418962526455982, "sn-2": 0.8230807898773321, "headgroup": 0.6097006097960284, "total": 0.7582258841063196}, "TotalQuality": {"headgroup": 0.6097006097960284, "tails": 0.8324885212614652, "total": 0.7582258841063196, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.166034", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "??", "FF_DATE": "??", "TRJ": [["popc00_T298_every100ps.xtc"]], "TPR": [["popc00_T298_every100ps.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 70, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [256, 256]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 23943}}, "TRAJECTORY_SIZE": 527345968, "TRJLENGTH": 100100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 140437, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 617, "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/"}}, {"DMPC": {"sn-1": 0.1773388818949227, "sn-2": 0.20754079299896497, "headgroup": 0.5994532878190483, "total": 0.3281109875709786}, "TotalQuality": {"headgroup": 0.5994532878190483, "tails": 0.19243983744694382, "total": 0.3281109875709786}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-rfz.trr"]], "TPR": [["dmpc-md313-rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-rfz.cpt"]], "LOG": [["DMPC-md313-rfz.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 24375430296, "TRJLENGTH": 591970.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "12/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 788, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/"}}, {"DOPC": {"sn-1": 0.6013740565327815, "sn-2": 0.5439166398708464, "headgroup": 0.5987732460242374, "total": 0.5813546474759551}, "TotalQuality": {"headgroup": 0.5987732460242374, "tails": 0.5726453482018139, "total": 0.5813546474759551}, "system": {"DOI": "10.5281/zenodo.7604681", "SOFTWARE": "openMM", "TRJ": [["unwrapped_all_fixed_dt.xtc"]], "PDB": [["last_frame.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"DOPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "DOPC_nosalt_at_303K_with_AMOEBA", "SOFTWARE_VERSION": "v7.5.1", "FF": "AMOEBA", "FF_SOURCE": "OpenMM version https://github.com/Inniag/openmm-scripts-amoeba used in publication https://doi.org/10.1021/jacs.0c02394, original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "TRAJECTORY_SIZE": 1373734948, "TRJLENGTH": 201600.0, "NUMBER_OF_ATOMS": 18576, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DOPC": {"unpublished/ferreiraDOPC": "unpublished/ferreiraDOPC/1"}}, "FORMFACTOR": {}}, "ID": 742, "path": "ce7/224/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/"}}, {"POPC": {"sn-1": 0.6679042147478569, "sn-2": 0.4890189915313359, "headgroup": 0.5948170708760725, "total": 0.5839134257184218}, "TotalQuality": {"headgroup": 0.5948170708760725, "tails": 0.5784616031395964, "total": 0.5839134257184218, "FFQuality": 2.0550000000000015}, "system": {"DOI": "10.5281/zenodo.8411425", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Patrick Frankel", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 2354061808, "TRJLENGTH": 200010.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 792, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/"}}, {"POPC": {"sn-1": 0.7261071037843635, "sn-2": 0.4482255644523896, "headgroup": 0.5907176459190115, "total": 0.5883501047185883}, "TotalQuality": {"headgroup": 0.5907176459190115, "tails": 0.5871663341183766, "total": 0.5883501047185883, "FFQuality": 1.755000000000001}, "system": {"DOI": "10.5281/zenodo.8299506", "SOFTWARE": "gromacs", "TRJ": [["PurePOPC_md.xtc"]], "TPR": [["PurePOPC_md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Frankel, Patrick", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 4708052932, "TRJLENGTH": 200005.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "01/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 761, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/"}}, {"POPC": {"sn-1": 0.3173388942102483, "sn-2": 0.36283387828051594, "headgroup": 0.5815537830805559, "total": 0.4205755185237734}, "TotalQuality": {"headgroup": 0.5815537830805559, "tails": 0.3400863862453821, "total": 0.4205755185237734, "FFQuality": 1.5550000000000008}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_3200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "GRO": [["CHOL0_small.gro"]], "TRAJECTORY_SIZE": 31058232, "TRJLENGTH": 471000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 546, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/"}}, {"POPC": {"sn-1": 0.6985135149524785, "sn-2": 0.9175487578630038, "headgroup": 0.5812157968264929, "total": 0.7324260232139918}, "TotalQuality": {"headgroup": 0.5812157968264929, "tails": 0.8080311364077412, "total": 0.7324260232139918, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1095749956, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 696, "path": "a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/"}}, {"POPC": {"sn-1": 0.7311684977811739, "sn-2": 0.4072137472589558, "headgroup": 0.5625450276334836, "total": 0.5669757575578711}, "TotalQuality": {"headgroup": 0.5625450276334836, "tails": 0.5691911225200649, "total": 0.5669757575578711, "FFQuality": 0.021999999999999797}, "system": {"DOI": "10.5281/zenodo.12767", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "72POPC_2234SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 1962992520, "TRJLENGTH": 50010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 154, "path": "eb4/ab4/eb4ab41fb73a8dfefe1cda75ecc5b036a169f04b/2e9d5a4f3e0a953aa3855e2470ebc83fb0a54dd7/"}}, {"POPC": {"sn-1": 0.7118540720787985, "sn-2": 0.45731999598916395, "headgroup": 0.5441118656582703, "total": 0.5710953112420776}, "TotalQuality": {"headgroup": 0.5441118656582703, "tails": 0.5845870340339812, "total": 0.5710953112420776, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1086445400, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 684, "path": "a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/"}}, {"POPC": {"sn-1": 0.6284562312631343, "sn-2": 0.8943727202817567, "headgroup": 0.5436974716429909, "total": 0.6888421410626272}, "TotalQuality": {"headgroup": 0.5436974716429909, "tails": 0.7614144757724455, "total": 0.6888421410626272, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270649488, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 708, "path": "8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/"}}, {"POPE": {"sn-1": 0.5214772413154765, "sn-2": 0.2718539882856447, "headgroup": 0.5386091935287269, "total": 0.4439801410432827}, "TotalQuality": {"headgroup": 0.5386091935287269, "tails": 0.3966656148005606, "total": 0.4439801410432827, "FFQuality": 1.2999999999999985}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPE_310K", "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 35280, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"SOL": {"NAME": "TIP3", "COUNT": 5760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [72, 72], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 50, "TRJLENGTH": 500100.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.2641987", "TRAJECTORY_SIZE": 654088256, "TPR": [["POPE_C36_310K.tpr"]], "TRJ": [["POPE_C36_310K.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 430, "path": "2d4/61b/2d461bc9d828af155146162ef42438974e4cbeaf/c8ce4cc36ef6ec7a085cf011176a92d9d746a792/"}}, {"POPC": {"sn-1": 0.549503376601991, "sn-2": 0.829393543150745, "headgroup": 0.5376613012425476, "total": 0.6388527403317612}, "TotalQuality": {"headgroup": 0.5376613012425476, "tails": 0.6894484598763679, "total": 0.6388527403317612, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67093756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 664, "path": "3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/"}}, {"POPC": {"sn-1": 0.7348769072139508, "sn-2": 0.4703834463675513, "headgroup": 0.5313042654587101, "total": 0.5788548730134041}, "TotalQuality": {"headgroup": 0.5313042654587101, "tails": 0.602630176790751, "total": 0.5788548730134041, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 267549644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 657, "path": "7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/"}}, {"POPE": {"sn-1": 0.14102640501680838, "sn-2": 0.07061046879003945, "headgroup": 0.529731082390685, "total": 0.24712265206584427}, "TotalQuality": {"headgroup": 0.529731082390685, "tails": 0.10581843690342391, "total": 0.24712265206584427, "FFQuality": 1.6999999999999988}, "system": {"AUTHORS_CONTACT": "ANTONIO PEON", "FF_DATE": null, "SYSTEM": "500POPE_25000SOL_310K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 310.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 137500, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"SOL": {"NAME": "SOL", "COUNT": 25000, "MAPPING": "mappingTIP3Pwater.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [250, 250], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100010.0, "TRAJECTORY_SIZE": 5088535084, "SOFTWARE_VERSION": 2018.3, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 400, "DOI": "10.5281/zenodo.3237461", "DATEOFRUNNING": "04/10/2021", "TPR": [["md_0.tpr"]], "TRJ": [["total_4_500.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 67, "path": "b7a/4c6/b7a4c62a0f6112eb07c99e3fe912bd5e55e1dca2/5e824ebda9f3c3341685c5aa5a3ff3ad7ead34f5/"}}, {"POPC": {"sn-1": 0.2915488119579977, "sn-2": 0.528512948100503, "headgroup": 0.5203498991291883, "total": 0.4468038863958963}, "TotalQuality": {"headgroup": 0.5203498991291883, "tails": 0.41003088002925037, "total": 0.4468038863958963, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.7607436", "SOFTWARE": "openMM", "TRJ": [["wrapped_full.xtc"]], "PDB": [["step5.pdb"]], "PREEQTIME": 100, "TIMELEFTOUT": 100, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POP", "MAPPING": "mappingPOPCcharmmPolarizable.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SWM", "MAPPING": "mappingSWM4water.yaml", "COUNT": 6400}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "64POPC_6400SOL_303K", "SOFTWARE_VERSION": "7.5.0", "FF": "Charmm-Drude", "FF_SOURCE": null, "FF_DATE": "2021-02-23", "CHK": [["step5.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 12748843028, "TRJLENGTH": 500000.0, "NUMBER_OF_ATOMS": 56832, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 734, "path": "e97/2fb/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/"}}, {"POPC": {"sn-1": 0.7810785112762797, "sn-2": 0.5762460559018193, "headgroup": 0.5172818790208845, "total": 0.6248688153996612}, "TotalQuality": {"headgroup": 0.5172818790208845, "tails": 0.6786622835890495, "total": 0.6248688153996612, "FFQuality": 0.42200000000000015}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc1ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2215779748, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 748, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/"}}, {"POPC": {"sn-1": 0.6825134754314172, "sn-2": 0.8560324666778583, "headgroup": 0.5147348566402931, "total": 0.6844269329165229}, "TotalQuality": {"headgroup": 0.5147348566402931, "tails": 0.7692729710546378, "total": 0.6844269329165229, "FFQuality": 0.22199999999999998}, "system": {"AUTHORS_CONTACT": "Fredrik Grote (fredrik.grote@mmk.su.se), Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)", "FF_DATE": "?/?/2020", "SYSTEM": "POPC bilayer 303 K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "F. Grote and A. P. Lyubartsev, J. Phys. Chem. B 2020, 124, 8784-8793", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/Downloads.html", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 100, "CPT": null, "TRJLENGTH": 268390.0, "TRAJECTORY_SIZE": 3245715512, "SOFTWARE_VERSION": "GROMACS 2019", "FF": "Slipids2020", "TOP": [["mix.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4683633", "DATEOFRUNNING": "01/10/2021", "TPR": [["topol.tpr"]], "TRJ": [["md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 591, "path": "f58/356/f583561f9fdda76cba873d4a49d39f59818a0767/bde7de03e1e058c7b591ba99895bb94bfbe8a636/"}}, {"POPC": {"sn-1": 0.32788269478669696, "sn-2": 0.2502291912416723, "headgroup": 0.5093404997167301, "total": 0.36248412858169976}, "TotalQuality": {"headgroup": 0.5093404997167301, "tails": 0.28905594301418464, "total": 0.36248412858169976, "FFQuality": 1.6220000000000012}, "system": {"AUTHORS_CONTACT": "Ollila O. H. Samuli and Miettinen, Markus", "FF_DATE": null, "SYSTEM": "72POPC_2242SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 16374, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2242, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 20005.0, "TRAJECTORY_SIZE": 1572777096, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["popc.top"]], "PREEQTIME": 10, "DOI": "10.5281/zenodo.13944", "DATEOFRUNNING": "01/10/2021", "TPR": [["popcRUN2.tpr"]], "TRJ": [["popcRUN2-3.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "WARNINGS": {"PBC": "z-jumps"}, "ID": 533, "path": "54b/650/54b6503812c7cd81137b04d302569bcd08aca03b/b56c1f05e72a73558cf1a7ac399a8420648399be/"}}, {"POPC": {"sn-1": 0.860935606421904, "sn-2": 0.5543768698710054, "headgroup": 0.5765675618815195, "total": 0.6639600127248096}, "TotalQuality": {"headgroup": 0.5067488336849292, "tails": 0.6219634905584075, "total": 0.5835586049339148, "FFQuality": 0.6452499999999972}, "system": {"DOI": "10.5281/zenodo.3870998", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [73, 47]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "120POPC_8CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 211099824, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28576, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 566, "path": "c85/989/c859898a52a7f5008ecdaa6543f04b293ed846be/1c422966f33deaa912c3b8cc38f39115b4e0e3a4/"}}, {"POPC": {"sn-1": 0.4895383353645429, "sn-2": 0.5320720124448228, "headgroup": 0.5026965249099482, "total": 0.508102290906438}, "TotalQuality": {"headgroup": 0.5026965249099482, "tails": 0.5108051739046828, "total": 0.508102290906438, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc2ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217716996, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 749, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/"}}, {"POPC": {"sn-1": 0.774359261923151, "sn-2": 0.5506089043437138, "headgroup": 0.47059544041797063, "total": 0.5985212022282785}, "TotalQuality": {"headgroup": 0.47059544041797063, "tails": 0.6624840831334324, "total": 0.5985212022282785, "FFQuality": 0.14500000000000068}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 65954432, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 715, "path": "565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/"}}, {"POPC": {"sn-1": 0.7644586921193889, "sn-2": 0.5143720236217615, "headgroup": 0.5868917514722687, "total": 0.6219074890711397}, "TotalQuality": {"headgroup": 0.41781649103836316, "tails": 0.45520878504653256, "total": 0.4427446870438094, "FFQuality": 0.5338999999999983}, "system": {"DOI": "10.5281/zenodo.3871000", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [69, 39]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [10, 10]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "108POPC_20CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 205524712, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 27856, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 369, "path": "89d/a41/89da414cb29d949f428fda5cb6b91a217fc25a37/00d3801d4ed021bc79b766e016586f9ad4d38232/"}}, {"POPE": {"sn-1": 0.19055807920748685, "sn-2": 0.11832762516093763, "headgroup": 0.3723912361232323, "total": 0.22709231349721892}, "TotalQuality": {"headgroup": 0.3723912361232323, "tails": 0.15444285218421225, "total": 0.22709231349721892, "FFQuality": 2.0000000000000018}, "system": {"DOI": "10.5281/zenodo.8435138", "TRJ": [["SMALLG_pope-md313rfz-20ps.trr"]], "TPR": [["pope-md313rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5760}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "POPE(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["SMALLG_pope-md313rfz.cpt"]], "LOG": [["SMALLG_pope-md313rfz.log"]], "TOP": [["POPE.top"]], "TRAJECTORY_SIZE": 21689266080, "TRJLENGTH": 512240.0, "NUMBER_OF_ATOMS": 35280, "DATEOFRUNNING": "17/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 790, "path": "aef/442/aef4429d5c23dd3d6aea0683a552c7d8cbc787df/03c4667949377aca6116c541ee3a7a26c367d8eb/"}}, {"POPE": {"sn-1": 0.5647624254385595, "sn-2": 0.2623139978795224, "headgroup": 0.31951809271934306, "total": 0.38219817201247497}, "TotalQuality": {"headgroup": 0.31951809271934306, "tails": 0.4135382116590409, "total": 0.38219817201247497, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.gro"]], "TRAJECTORY_SIZE": 1016472968, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 352, "path": "07d/cf3/07dcf38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/"}}, {"POPE": {"sn-1": 0.7996066441060121, "sn-2": 0.5781996642804713, "headgroup": 0.29736958446748435, "total": 0.558391964284656}, "TotalQuality": {"headgroup": 0.29736958446748435, "tails": 0.6889031541932418, "total": 0.558391964284656, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope3ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2160856316, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 747, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "ef4/520/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/"}}, {"POPE": {"sn-1": 0.7405242828815568, "sn-2": 0.5575849838363844, "headgroup": 0.2955910174916882, "total": 0.5312334280698765}, "TotalQuality": {"headgroup": 0.2955910174916882, "tails": 0.6490546333589706, "total": 0.5312334280698765, "FFQuality": 0.20000000000000018}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope2ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2163713604, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 750, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "6a1/bbc/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/"}}, {"POPE": {"sn-1": 0.8262972864683011, "sn-2": 0.47573271770193787, "headgroup": 0.29488290680083373, "total": 0.5323043036570243}, "TotalQuality": {"headgroup": 0.29488290680083373, "tails": 0.6510150020851195, "total": 0.5323043036570243, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.3237754", "SOFTWARE": "gromacs", "TRJ": [["total_4_500.xtc"]], "TPR": [["md_0.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPAP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_AP.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "ANTONIO PEON", "SYSTEM": "500POPE_25000SOL_310K_GROMOS-CKP", "SOFTWARE_VERSION": 2018.3, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["conf.gro"]], "TRAJECTORY_SIZE": 3737642988, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "13/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 400, "path": "a83/e44/a83e446866beb4a5e1e267bb24e5544f97b7219c/af8a05f5ae6178825d417dfef0197fcb823796ff/"}}, {"POPE": {"sn-1": 0.5996732462086247, "sn-2": 0.5413438807961826, "headgroup": 0.2843558067740622, "total": 0.4751243112596231}, "TotalQuality": {"headgroup": 0.2843558067740622, "tails": 0.5705085635024036, "total": 0.4751243112596231, "FFQuality": 0.0}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope1ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2165751444, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 751, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "7f1/f10/7f1f101895eed0e5b5344166106a5710ce18a82c/7f1f101895eed0e5b5344166106a5710ce18a82c/"}}, {"POPC": {"sn-1": 0.1756466294371818, "sn-2": 0.37789399175205995, "headgroup": 0.6470851384243459, "total": 0.40020858653786257}, "TotalQuality": {"headgroup": 0.27867631449720365, "tails": 0.11919502634006622, "total": 0.1723554557257787, "FFQuality": 1.4290000000000025}, "system": {"DOI": "10.5281/zenodo.3871004", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [49, 35]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "84POPC_44CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 194760568, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 26416, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 421, "path": "d56/af7/d56af76f2bc3c77ecb6b255dd1e6e4a304621a22/98cde4f05842054793d2430b174329e176982042/"}}, {"POPE": {"sn-1": 0.5703556503059356, "sn-2": 0.2800487599391111, "headgroup": 0.2727718478600254, "total": 0.37439208603502405}, "TotalQuality": {"headgroup": 0.2727718478600254, "tails": 0.4252022051225234, "total": 0.37439208603502405, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.gro"]], "TRAJECTORY_SIZE": 1016472324, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 233, "path": "2a9/7d1/2a97d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/"}}, {"POPE": {"sn-1": 0.6295424173294182, "sn-2": 0.49069530595519084, "headgroup": 0.2688238324248127, "total": 0.46302051856980725}, "TotalQuality": {"headgroup": 0.2688238324248127, "tails": 0.5601188616423045, "total": 0.46302051856980725}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v2_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v2.gro"]], "TRAJECTORY_SIZE": 5150197580, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 482, "path": "114/cc9/114cc9ae4f4b01297f994c101dd9a51bbe31b2ac/d09e087de242ec64b3d024b8c4e087f4f8cc2022/"}}, {"POPS": {"sn-1": 0.10949377248214291, "sn-2": 0.1388224977625784, "headgroup": 0.262116276747413, "total": 0.1701441823307114}, "TotalQuality": {"headgroup": 0.262116276747413, "tails": 0.12415813512236065, "total": 0.1701441823307114, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 164967492, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 263, "path": "3f8/a6e/3f8a6eeb44aaeaff5c00d157ed0938d2e0d94048/48f5c2a60215696e2234f1a33488b1215e32e2cc/"}}, {"POPS": {"sn-1": 0.05666022502601603, "sn-2": 0.08125340425145425, "headgroup": 0.26179165121537296, "total": 0.13323509349761442}, "TotalQuality": {"headgroup": 0.26179165121537296, "tails": 0.06895681463873514, "total": 0.13323509349761442, "FFQuality": 1.6999999999999988}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221970700, "TPR": [["for-md-CHARMM36_POPS_298K_v2.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 5, "path": "1b2/6e6/1b26e6c750b4f39c37770422cd4d3c40240cf111/995bc873b811ca09c916b47784fa33bb9d793732/"}}, {"POPS": {"sn-1": 0.06913956248435528, "sn-2": 0.10447266932006419, "headgroup": 0.22475135745320085, "total": 0.13278786308587345}, "TotalQuality": {"headgroup": 0.22475135745320085, "tails": 0.08680611590220974, "total": 0.13278786308587345, "FFQuality": 1.1999999999999984}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 164953508, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 367, "path": "1e2/cdc/1e2cdc704d134725e6123404faccf98a7019ff0a/48fd79496a57492cc2d7b7346e3160cae424e7b4/"}}, {"POPE": {"sn-1": 0.7653162917238853, "sn-2": 0.49045854169226166, "headgroup": 0.21904187232997024, "total": 0.4916055685820391}, "TotalQuality": {"headgroup": 0.21904187232997024, "tails": 0.6278874167080735, "total": 0.4916055685820391}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v1_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v1.gro"]], "TRAJECTORY_SIZE": 5150544444, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 328, "path": "715/726/715726bb53690ba703a42499cdcb3d3d75a3638d/9f2ead75cff9dd55b3b747d888f19451b5f7b18d/"}}, {"POPS": {"sn-1": 0.6305239950308484, "sn-2": 0.469904500573233, "headgroup": 0.21372540024398964, "total": 0.4380512986160237}, "TotalQuality": {"headgroup": 0.21372540024398964, "tails": 0.5502142478020408, "total": 0.4380512986160237, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153482484, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 597, "path": "154/32a/15432a86e2fe83bbb98801da6790567ae983fe58/de431264bc7ef1a732d76af339ef2bbf06bda33c/"}}, {"POPE": {"sn-1": 0.09741583406380304, "sn-2": 0.23393477213993907, "headgroup": 0.20586607891700182, "total": 0.1790722283735813}, "TotalQuality": {"headgroup": 0.20586607891700182, "tails": 0.16567530310187106, "total": 0.1790722283735813, "FFQuality": 3.799999999999998}, "system": {"DOI": "10.5281/zenodo.7602924", "SOFTWARE": "openMM", "TRJ": [["traj.xtc"]], "PDB": [["last_frameT303K.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_310K", "SOFTWARE_VERSION": null, "FF": "AMOEBA", "FF_SOURCE": "original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2130422484, "TRJLENGTH": 329670.0, "NUMBER_OF_ATOMS": 17640, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 730, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "b58/f0c/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/"}}, {"POPS": {"sn-1": 0.3465197905713602, "sn-2": 0.4338799296402509, "headgroup": 0.20361152690923667, "total": 0.32800374904028257}, "TotalQuality": {"headgroup": 0.20361152690923667, "tails": 0.39019986010580554, "total": 0.32800374904028257, "FFQuality": 0.7000000000000006}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153544216, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 535, "path": "287/d83/287d83b5b1cc07c2f7dc5f54a8d74227fc6fc3e2/8cad21af3da1756eeb92edb2ab27873891de645d/"}}, {"POPE": {"sn-1": 0.520429148213163, "sn-2": 0.7211047480044103, "headgroup": 0.20072665661493358, "total": 0.48075351761083557}, "TotalQuality": {"headgroup": 0.20072665661493358, "tails": 0.6207669481087866, "total": 0.48075351761083557}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v2_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v2", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v2.gro"]], "TRAJECTORY_SIZE": 1272479824, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 349, "path": "657/ec5/657ec589ab054232ea119adfa859e9ea685248fd/3f83910c14748e23837449d33e97da2450ba16a5/"}}, {"POPS": {"sn-1": 0.07395889460496466, "sn-2": 0.07603625842040004, "headgroup": 0.1901771941469178, "total": 0.11339078239076084}, "TotalQuality": {"headgroup": 0.1901771941469178, "tails": 0.07499757651268235, "total": 0.11339078239076084, "FFQuality": 1.799999999999996}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221997532, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 292, "path": "310/972/310972e588b9d3b8bb3049c5a4ee1977889c6559/a4d8e0ad017d67cfb566b576d573778c671c4cba/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23698818505644462, "total": 0.23698818505644462}, "POPC": {"sn-1": 0.725695967285622, "sn-2": 0.5206531407410252, "headgroup": 0.7377376604873381, "total": 0.6613622561713285}, "TotalQuality": {"headgroup": 0.18443441512183453, "tails": 0.21504068476744204, "total": 0.22458761030694327, "FFQuality": 3.1857999999999995}, "system": {"DOI": "10.5281/zenodo.4349753", "SOFTWARE": "gromacs", "TRJ": [["50cholcent.xtc"]], "TPR": [["50chol.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["topol.top"]], "COMPOSITION": {"CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [61, 61]}, "POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [61, 61]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 9760}}, "TRAJECTORY_SIZE": 24136677744, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 54656, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "ID": 250, "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/"}}, {"POPE": {"sn-1": 0.65878334711323, "sn-2": 0.709308331072225, "headgroup": 0.18339507008506867, "total": 0.5171622494235079}, "TotalQuality": {"headgroup": 0.18339507008506867, "tails": 0.6840458390927275, "total": 0.5171622494235079}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v1_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v1", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v1.gro"]], "TRAJECTORY_SIZE": 1272324484, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 86, "path": "f7d/d0c/f7dd0ccee0149dc3104b9b31f6f8966d45c2d520/8b79c7ddba192facb419ac449b28d32804d9f882/"}}, {"POPS": {"sn-1": 0.01376749925468692, "sn-2": 0.06400484466847896, "headgroup": 0.17704439372249758, "total": 0.0849389125485545}, "TotalQuality": {"headgroup": 0.17704439372249758, "tails": 0.038886171961582935, "total": 0.0849389125485545, "FFQuality": 2.1999999999999993}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221984508, "TPR": [["for-md-CHARMM36_POPS_298K_v1.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 106, "path": "f40/bb6/f40bb6ab5d44402be07059e8df74b5a8200f031e/6774168dfec0a5a7377c8a46341eba603f320cf7/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23551560792811294, "total": 0.23551560792811294}, "POPC": {"sn-1": 0.5978451670045603, "sn-2": 0.4938144920624426, "headgroup": 0.7060876308661784, "total": 0.5992490966443937}, "TotalQuality": {"headgroup": 0.1765219077165446, "tails": 0.19533635936540358, "total": 0.20869117614312666, "FFQuality": 3.3857999999999997}, "system": {"AUTHORS_CONTACT": "Fernando Favela", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:CHOL(1:1)_T298K", "TEMPERATURE": 298.0, "DATEOFRUNNING": "04/10/2021", "NUMBER_OF_ATOMS": 114250, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [128, 128], "MAPPING": "mappingCHOLESTEROLslipid.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20334, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100100.0, "SOFTWARE_VERSION": "4.6.3", "FF": "slipids", "SOFTWARE": "gromacs", "PREEQTIME": 70, "DOI": "10.5281/zenodo.159434", "TRAJECTORY_SIZE": 425433616, "TPR": [["popc50_T298_every100ps.tpr"]], "TRJ": [["popc50_T298_every100ps.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 82, "path": "8cb/989/8cb989e1813b93d1144d731ffbbc04a5cfcfb6a6/2db4e1d512355edd21cedbc0d28a45659dd6faa9/"}}, {"POPC": {"sn-1": 0.25328978176934624, "sn-2": 0.4158128088715165, "headgroup": 0.17404554178734213, "total": 0.2810493774760683}, "TotalQuality": {"headgroup": 0.17404554178734213, "tails": 0.3345512953204314, "total": 0.2810493774760683, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.6656031", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "ChiuGromos_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCchiuGromos.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/ohs/NMRlipids/temp/", "PUBLICATION": "http://dx.doi.org/10.1021/jp807056c", "AUTHORS_CONTACT": "Ollila Samuli", "SYSTEM": "128POPC_3552SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Chiu Gromos", "FF_SOURCE": "http://dx.doi.org/10.1021/jp807056c", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "GRO": [["popcRUN2.gro"]], "TRAJECTORY_SIZE": 2078455608, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "29/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 422, "path": "ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/"}}, {"POPS": {"sn-1": 0.08354137554794926, "sn-2": 0.05691879776264358, "headgroup": 0.16586168603605084, "total": 0.10210728644888123}, "TotalQuality": {"headgroup": 0.16586168603605084, "tails": 0.07023008665529643, "total": 0.10210728644888123, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221942672, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 26, "path": "371/d53/371d534a1bb41fd81e137717e473e6916c9bbf70/7c24007a3d9cbe605a31999850e929ebfaf530f7/"}}, {"POPS": {"sn-1": 0.6378277584214004, "sn-2": 0.6865909363391077, "headgroup": 0.161393286709249, "total": 0.495270660489919}, "TotalQuality": {"headgroup": 0.161393286709249, "tails": 0.662209347380254, "total": 0.495270660489919, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.1488094", "SOFTWARE": "gromacs", "TRJ": [["ECClipids_purePOPS_298K.xtc"]], "TPR": [["ECClipids_purePOPS_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K_ECC-lipid", "SOFTWARE_VERSION": 2018.0, "FF": "ECC-lipids, SPC water model, ECC-ions", "FF_SOURCE": "https://github.com/jmelcr/ecc_lipids", "FF_DATE": null, "CPT": [["ECClipids_purePOPS_298K.cpt"]], "LOG": null, "TOP": [["ECClipids_purePOPS_298K.top"]], "GRO": [["ECClipids_purePOPS_298K.gro"]], "TRAJECTORY_SIZE": 3670357092, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 443, "path": "a33/b16/a33b16c62911e46c6cfeffc5c1cbf9eeb548da67/c8e02bee0bb725a95396e3d471060434dba329e6/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.19973581633058854, "total": 0.19973581633058854}, "POPC": {"sn-1": 0.4432300175236248, "sn-2": 0.3920131649218657, "headgroup": 0.6422054908213944, "total": 0.4924828910889616}, "TotalQuality": {"headgroup": 0.1605513727053486, "tails": 0.15433935188833345, "total": 0.17305467685488754, "FFQuality": 3.6858000000000004}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 54656, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [61, 61], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 16879084688, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc50chol.tpr"]], "TRJ": [["popc50chol.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 13, "path": "436/81a/43681aac9491f23ea55f7cdf39b5df580f8e0279/c89a204992c50aa5c464e5ef5b4981c3b24fbe13/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.2530816138805501, "total": 0.2530816138805501}, "POPC": {"sn-1": 0.41650706821480676, "sn-2": 0.5650036809614533, "headgroup": 0.6160256399983612, "total": 0.5325121297248737}, "TotalQuality": {"headgroup": 0.1540064099995903, "tails": 0.18595924711717005, "total": 0.19639843590135597, "FFQuality": 2.9857999999999993}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC50%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30128, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [40, 40], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [40, 40], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4496, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_50CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14068", "TRAJECTORY_SIZE": 1111756544, "TPR": [["POPC_50CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 9, "path": "16a/a70/16aa70c118dbfdbb7bd8e0462575e2776e0dec9a/ba8633f6385dbf4c344b8a7580603620b0d52603/"}}, {"POPC": {"sn-1": 0.4716551821625286, "sn-2": 0.4534631047725633, "headgroup": 0.6141734066246132, "total": 0.5130972311865684}, "CHOL": {"headgroup": NaN, "tail": 0.19925414692865337, "total": 0.19925414692865337}, "TotalQuality": {"headgroup": 0.1535433516561533, "tails": 0.16545332259904982, "total": 0.17808784452880544, "FFQuality": 3.5858}, "system": {"DOI": "10.5281/zenodo.163345", "SOFTWARE": "openMM", "TRJ": [["step8_1.dcd"]], "PDB": [["step5_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [40, 40]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [40, 40]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 7200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "80POPC_80CHOL_7200SOL_303K", "SOFTWARE_VERSION": "v7", "FF": "CHARMM36", "FF_SOURCE": "starting structure from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/)", "FF_DATE": null, "CHK": [["step8_1.chk"]], "TOP": [["step5_charmm2omm.psf"]], "CRD": [["step5_charmm2omm.crd"]], "TRAJECTORY_SIZE": 4589600276, "TRJLENGTH": 100000.00029814057, "NUMBER_OF_ATOMS": 38240, "DATEOFRUNNING": "05/07/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 451, "path": "051/412/051412bed812cc77b3a749ee330cd740ab78eeef/051412bed812cc77b3a749ee330cd740ab78eeef/"}}, {"POPS": {"sn-1": 0.5609154268290862, "sn-2": 0.5309043807527105, "headgroup": 0.15249268294406695, "total": 0.4147708301752879}, "TotalQuality": {"headgroup": 0.15249268294406695, "tails": 0.5459099037908983, "total": 0.4147708301752879, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153468580, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 425, "path": "d0a/acf/d0aacf2392a074c84c540c30058708ec75394c32/64c2fa23c30e1f8471d6686ac85846875094a9d4/"}}, {"POPS": {"sn-1": 0.09987538327706348, "sn-2": 0.2435631663068184, "headgroup": 0.1444460850046401, "total": 0.16262821152950732}, "TotalQuality": {"headgroup": 0.1444460850046401, "tails": 0.17171927479194093, "total": 0.16262821152950732, "FFQuality": 0.3999999999999976}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221910896, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v2.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v2_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 338, "path": "02b/984/02b98418d9965749ac943ecae9627cfdd1dfbdcd/7339faa76da6c93cfee03e59f399e2eed1628b53/"}}, {"POPC": {"sn-1": 0.6536095964776183, "sn-2": 0.5736841052641851, "headgroup": 0.5576700370915635, "total": 0.5949879129444556}, "CHOL": {"headgroup": NaN, "tail": 0.260704174715806, "total": 0.260704174715806}, "TotalQuality": {"headgroup": 0.13941750927289087, "tails": 0.2185877563966769, "total": 0.2139230219150654, "FFQuality": 3.2858}, "system": {"DOI": "10.5281/zenodo.3871006", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [36, 28]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "64POPC_64CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 185886736, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 25216, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 85, "path": "814/7cf/8147cf489ede30f8e44247cb5f5b2b3a72649d88/1cb6538530c40abb28ad1480cb53f8faca939de8/"}}, {"POPS": {"sn-1": 0.028117999368823664, "sn-2": 0.34316309803384876, "headgroup": 0.13639764889169784, "total": 0.1692262487647901}, "TotalQuality": {"headgroup": 0.13639764889169784, "tails": 0.1856405487013362, "total": 0.1692262487647901, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1487906", "SOFTWARE": "gromacs", "TRJ": [["lipid17_ff99-ions_298K.xtc"]], "TPR": [["lipid17_ff99-ions_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and ff99 ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["lipid17_ff99-ions_298K.cpt"]], "LOG": null, "TOP": [["lipid17_ff99-ions_298K.top"]], "GRO": [["lipid17_ff99-ions_298K.gro"]], "TRAJECTORY_SIZE": 3652448252, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "10/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 521, "path": "12a/1ec/12a1ecac877f46809c4377d1e8fb72977396ad94/6149c1c887124543c661efab6619943bf59e7de5/"}}, {"POPS": {"sn-1": 0.010494472721375936, "sn-2": 0.043977112526548276, "headgroup": 0.1288402081536135, "total": 0.0611039311338459}, "TotalQuality": {"headgroup": 0.1288402081536135, "tails": 0.027235792623962106, "total": 0.0611039311338459, "FFQuality": 2.3999999999999995}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/disk1/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153482344, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "04/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 502, "path": "2b1/62c/2b162c80ec2f03952098021beb74ba2cdd3d16c2/d499d1361ef77c3d931995eefdc3d2dbec565ef0/"}}, {"POPS": {"sn-1": 0.611364394341274, "sn-2": 0.49437577657106274, "headgroup": 0.1251881110171467, "total": 0.4103094273098278}, "TotalQuality": {"headgroup": 0.1251881110171467, "tails": 0.5528700854561683, "total": 0.4103094273098278, "FFQuality": 0.6000000000000005}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153469664, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 473, "path": "351/942/3519421ff6c7df40e1da7ac6b6e9ea4d06c911ca/1419f364222a22aadc90d4ec0963e18173e1df2a/"}}, {"POPG": {"sn-1": 0.09804306431192422, "sn-2": 0.4812668001855044, "headgroup": 0.11602082640085662, "total": 0.23177689696609508}, "TotalQuality": {"headgroup": 0.11602082640085662, "tails": 0.2896549322487143, "total": 0.23177689696609508}, "system": {"DOI": "10.5281/zenodo.546133", "SOFTWARE": "gromacs", "TRJ": [["md50ns_chunk03.xtc"]], "TPR": [["md50ns_chunk02.tpr"]], "PREEQTIME": 200, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Favela-Rosales, Fernando", "SYSTEM": "288POPG_10664SOL_288SOD_298K", "SOFTWARE_VERSION": "5.0.4", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10664}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 288}}, "TRAJECTORY_SIZE": 642454772, "TRJLENGTH": 50020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 68856, "DATEOFRUNNING": "01/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {"10.5281/zenodo.4748647": "10.1021/jacs.1c05549/1", "unpublished/ferreiraPOPG": "unpublished/ferreiraPOPG/1"}}, "FORMFACTOR": {}}, "ID": 207, "path": "b56/b24/b56b24dc9838e1bfc337c1cc2f2880a82d5f7330/09d478c46cc9c5fe4f3d50ce4ca26d28e59fd099/"}}, {"POPS": {"sn-1": 0.16389999689929194, "sn-2": 0.2618907924811153, "headgroup": 0.11253787152400115, "total": 0.17944288696813615}, "TotalQuality": {"headgroup": 0.11253787152400115, "tails": 0.21289539469020363, "total": 0.17944288696813615, "FFQuality": 0.2999999999999975}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221912104, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v1.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v1_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 529, "path": "ce5/80e/ce580ea7b4e991122666ed4fc3c779e3783cbc95/e2c64d1a46b3571951cce2c90ab7302a8f300a9b/"}}, {"POPS": {"sn-1": 0.018574918490646623, "sn-2": 0.03697969169200126, "headgroup": 0.10782837364171133, "total": 0.054460994608119734}, "TotalQuality": {"headgroup": 0.10782837364171133, "tails": 0.02777730509132394, "total": 0.054460994608119734, "FFQuality": 2.2999999999999963}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153497768, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "05/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 480, "path": "7e2/66a/7e266a6989c04c46a79a2f444b521c595053c4e1/7de7367161b8ffa3b3388f6b5f61825aacf8a360/"}}, {"POPE": {"sn-1": 0.8688049932836277, "sn-2": 0.5714501743469143, "headgroup": 0.10205439448148644, "total": 0.5141031873706762}, "TotalQuality": {"headgroup": 0.10205439448148644, "tails": 0.720127583815271, "total": 0.5141031873706762}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237168772, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 29, "path": "ca4/038/ca403878babec6f48159c1355f202089c0fd7fc0/81adbfa5c49ae97cb93b9bbe06fa673662c1a44a/"}}, {"POPE": {"sn-1": 0.8591030201428288, "sn-2": 0.5695665435757574, "headgroup": 0.10120565384340914, "total": 0.5099584058539984}, "TotalQuality": {"headgroup": 0.10120565384340914, "tails": 0.7143347818592931, "total": 0.5099584058539984}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237208392, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 74, "path": "ba8/888/ba888896d74d078c25b29ae4c106c0096146205f/7ac0f9ece8f6b64afaefad36e542a4162bac4b33/"}}, {"POPC": {"sn-1": 0.35823602551199873, "sn-2": 0.6662728851425807, "headgroup": 0.5371480674794724, "total": 0.5205523260446839}, "TotalQuality": {"headgroup": 0.08865041348049887, "tails": 0.08454199506866401, "total": 0.08591146787260896}, "system": {"DOI": "10.5281/zenodo.3871008", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [22, 30]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [38, 38]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "52POPC_76CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 180462252, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 24496, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 490, "path": "0e9/f5e/0e9f5e64ad7244273eb2f544966ba7dd606fbbb1/2578273ee378997849b0bec8b8b3414797cdce73/"}}, {"POPE": {"sn-1": 0.12493798795384692, "sn-2": 0.3522156361006782, "headgroup": 0.08503075007637345, "total": 0.18739479137696616}, "TotalQuality": {"headgroup": 0.08503075007637345, "tails": 0.23857681202726255, "total": 0.18739479137696616, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.4424292", "SOFTWARE": "gromacs", "TRJ": [["md_400_500.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "PE", "MAPPING": "mappingPOPElipid17.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "PE\u00d3N, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2020.1, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 25700881840, "TRJLENGTH": 100002.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 195, "path": "b58/0d1/b580d13983ed1b38cf975bc3f129c58bf05efd5a/244f4bc5e15f39de659fa2b13e30cd833084af44/"}}, {"POPS": {"sn-1": 0.005095041411063241, "sn-2": 0.04107933019433745, "headgroup": 0.0799494710858851, "total": 0.042041280897095266}, "TotalQuality": {"headgroup": 0.0799494710858851, "tails": 0.023087185802700347, "total": 0.042041280897095266, "FFQuality": 2.099999999999999}, "system": {"DOI": "10.5281/zenodo.1487761", "SOFTWARE": "gromacs", "TRJ": [["lipid17_pure-POPS_298K.xtc"]], "TPR": [["lipid17_pure-POPS_298K.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and Dang ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["lipid17_pure-POPS_298K.top"]], "GRO": [["lipid17_pure-POPS_298K.gro"]], "TRAJECTORY_SIZE": 3652498440, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 483, "path": "611/eb1/611eb1451b3406f9a07395e74c89a779da77dd0e/7dacf9299757643c2ab76db9536d80031346829f/"}}, {"POPC": {"sn-1": 0.35762497671143484, "sn-2": 0.6035711597652129, "headgroup": 0.07789850325528093, "total": 0.3463648799106429}, "TotalQuality": {"headgroup": 0.07789850325528093, "tails": 0.48059806823832385, "total": 0.3463648799106429, "FFQuality": 0.25499999999999967}, "system": {"DOI": "10.5281/zenodo.34488", "SOFTWARE": "gromacs", "TRJ": [["popcRUN_10-60ns.xtc"]], "TPR": [["popcRUN.tpr"]], "PREEQTIME": 10, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Orange_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCorange.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli; M\u00e4\u00e4tt\u00e4, Jukka; Monticelli, Luca", "SYSTEM": "72POPC_2880SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Orange", "FF_SOURCE": "http://perso.ibcp.fr/luca.monticelli/research/index.html", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 224597804, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 12384, "DATEOFRUNNING": "16/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 38, "path": "b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/"}}, {"POPC": {"sn-1": 0.07122484359997218, "sn-2": 0.4332085565518668, "headgroup": 0.0704831057642904, "total": 0.19163883530537648}, "TotalQuality": {"headgroup": 0.0704831057642904, "tails": 0.2522167000759195, "total": 0.19163883530537648, "FFQuality": 1.3550000000000006}, "system": {"DOI": "10.5281/zenodo.5997385", "SOFTWARE": "gromacs", "TRJ": [["run_150-500ns.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 150, "TIMELEFTOUT": 250, "UNITEDATOM_DICT": {"POPC": "GROMOSCKP_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgromos-ckp.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "SYSTEM": "POPC_298", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": "Lipidbook", "FF_DATE": "February 2022", "CPT": [["run.cpt"]], "TOP": [["topol.top"]], "GRO": [["run.gro"]], "TRAJECTORY_SIZE": 13249485536, "TRJLENGTH": 350010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "08/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 202, "path": "e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/"}}, {"POPE": {"sn-1": 0.5293367640199336, "sn-2": 0.2679880618599914, "headgroup": 0.05932663974677594, "total": 0.2855504885422337}, "TotalQuality": {"headgroup": 0.05932663974677594, "tails": 0.3986624129399625, "total": 0.2855504885422337, "FFQuality": 0.7999999999999952}, "system": {"DOI": "10.5281/zenodo.7602770", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["step3_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 10, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude1.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 5040}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude", "FF_SOURCE": "initial structures from CHARMM-GUI", "FF_DATE": "Dec20222", "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 8179881760, "TRJLENGTH": 360000.0, "NUMBER_OF_ATOMS": 51408, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 731, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "208/241/208241f86895519f5cc67cbea2131b7b265b6ec3/208241f86895519f5cc67cbea2131b7b265b6ec3/"}}, {"POPC": {"sn-1": 0.0834586179574383, "sn-2": 0.2553781859929133, "headgroup": 0.09779415311778555, "total": 0.14554365235604572}, "TotalQuality": {"headgroup": 0.04211642727045257, "tails": 0.07296241725688722, "total": 0.06268042059474234, "FFQuality": 0.3290000000000015}, "system": {"DOI": "10.5281/zenodo.4643985", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol4.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [42, 42]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6794}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "44CHOL_84POPC_6794SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3124344744, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 26026, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/4"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/7"}, "ID": 206, "path": "b04/7ff/b047ffe7ca543800f5d13bc850bbb66924b7231b/76a77f734fea9fcca1189a8c5b4533a68d73ead5/"}}, {"POPC": {"sn-1": 0.8315358516076383, "sn-2": 0.7838748436364104, "headgroup": 0.02439075020876, "total": 0.5466004818176029}, "TotalQuality": {"headgroup": 0.02439075020876, "tails": 0.8077053476220244, "total": 0.5466004818176029, "FFQuality": 1.0450000000000015}, "system": {"AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "FF_DATE": "?/?/????", "SYSTEM": "POPC_T298K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA"}, "PUBLICATION": "Ferreira et al. Phys. Chem. Chem. Phys., 2013,15, 1976-1989", "FFSOL": "SPC", "NUMBER_OF_ATOMS": 28526, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "COMPOSITION": {"POPC": {"NAME": "PLA", "COUNT": [64, 64], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 7290, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 50010.0, "TRAJECTORY_SIZE": 3424404744, "SOFTWARE_VERSION": 4.5, "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 270, "DOI": "10.5281/zenodo.4643875", "DATEOFRUNNING": "01/10/2021", "TPR": [["popc407.tpr"]], "TRJ": [["traj.trr"]], "TOP": [["topol.top"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 497, "path": "b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/"}}, {"POPC": {"sn-1": 0.8154162029924629, "sn-2": 0.5047948193931143, "headgroup": 0.025250535573208766, "total": 0.44848718598626197}, "TotalQuality": {"headgroup": 0.022192853531140515, "tails": 0.5801708594467868, "total": 0.39417819080823807, "FFQuality": 0.754750000000004}, "system": {"DOI": "10.5281/zenodo.4643899", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [60, 60]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 7290}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "8CHOL_120POPC_7290SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3402320328, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 28342, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/2"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/2"}, "ID": 305, "path": "b16/7e2/b167e26f39a390c69bc605c2217f732d854c6395/f5de1720a24e1896cf96afc94fc4ef028adc47d0/"}}, {"POPC": {"sn-1": 0.373337971436036, "sn-2": 0.71223203549704, "headgroup": 0.029147661152617015, "total": 0.3715725560285643}, "TotalQuality": {"headgroup": 0.02152628783854162, "tails": 0.40086050671051693, "total": 0.27441576708652515, "FFQuality": 0.26610000000000245}, "system": {"DOI": "10.5281/zenodo.4643914", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol7.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [55, 55]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [9, 9]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 8481}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "18CHOL_110POPC_8481SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3803560560, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 31685, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/3"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/4"}, "ID": 589, "path": "c8d/54f/c8d54fda73085e3f9685615b4cccc6a3dffc7442/62808d96749eaff3b5572316cb0fbaa4d0863267/"}}, {"POPC": {"sn-1": 0.16841229052615952, "sn-2": 0.23727839387497643, "headgroup": 0.0667080378266546, "total": 0.15746624074259685}, "CHOL": {"headgroup": NaN, "tail": 0.1705058193671692, "total": 0.1705058193671692}, "TotalQuality": {"headgroup": 0.01667700945666365, "tails": 0.0933377903919343, "total": 0.08199301502744151, "FFQuality": 1.285799999999998}, "system": {"DOI": "10.5281/zenodo.4643862", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10314}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "64CHOL_64POPC_10314SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "TRAJECTORY_SIZE": 4336587144, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 36126, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "ID": 299, "path": "f62/739/f627391cd6cddf82078a7a12c4cd22767535b6fe/d9c93bb0ae93ede37c230593a348691012519efc/"}}, {"POPC": {"sn-1": 0.26540403605200147, "sn-2": 0.11675622323781035, "headgroup": 0.0647363069749163, "total": 0.14896552208824268}, "CHOL": {"headgroup": NaN, "tail": 0.17393219317717298, "total": 0.17393219317717298}, "TotalQuality": {"headgroup": 0.016184076743729073, "tails": 0.09125308070551971, "total": 0.08072442881635392, "FFQuality": 1.185799999999998}, "system": {"DOI": "10.5281/zenodo.4537794", "SOFTWARE": "gromacs", "TRJ": [["prod.xtc"]], "TPR": [["prod.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_POPC", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 20480}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "256POPC_256CHOL_20480SOL_303K_Berger", "SOFTWARE_VERSION": "Gpu-version 2020.1", "FF": "Berger", "FF_SOURCE": "https://zenodo.org/record/13285", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 36993890772, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 82176, "DATEOFRUNNING": "17/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 59, "path": "47b/bc6/47bbc6850bfeb294257b895017d8121a3db43510/1f6f2676b102f0c972acc567b952f3189582cdab/"}}, {"POPC": {"sn-1": 0.12420479742571706, "sn-2": 0.181269527842239, "headgroup": 0.0797682375753802, "total": 0.12841418761444542}, "TotalQuality": {"headgroup": 0.012171667110501128, "tails": 0.023305841466366273, "total": 0.01959445001441123}, "system": {"DOI": "10.5281/zenodo.4644028", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [25, 25]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [39, 39]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5782}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "78CHOL_50POPC_5782SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 2666093112, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22208, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/6"}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 15, "path": "9a1/605/9a16054f3de88c6236c869a48b7ba22a4560c031/1ee911c0a7597ddccc6a2f88e6de0103731df881/"}}, {"POPC": {"sn-1": 0.7649770617868402, "sn-2": 0.8866428019676881, "headgroup": 0.011239278501510883, "total": 0.5542863807520131}, "TotalQuality": {"headgroup": 0.011239278501510883, "tails": 0.8258099318772641, "total": 0.5542863807520131, "FFQuality": 0.878000000000001}, "system": {"AUTHORS_CONTACT": "Hanne Antila ()", "FF_DATE": "?/?/????", "SYSTEM": "Berger_POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "UNITEDATOM_DICT": null, "PUBLICATION": "??", "NUMBER_OF_ATOMS": 65330, "FFSOL": "SPC", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "https://zenodo.org/record/1402417/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 10342, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 100, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 29078150944, "SOFTWARE_VERSION": "Gpu_version_2020.1", "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.4537207", "DATEOFRUNNING": "01/10/2021", "TPR": [["protonated.tpr"]], "TRJ": [["prottraj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 151, "path": "102/dfa/102dfa390326acd775347b1d703ccfa85e033cd8/1ad80d5d253e861f01d8f16e0d1590c6ef962916/"}}, {"POPC": {"sn-1": 0.878720484990951, "sn-2": 0.8421509752170488, "headgroup": 0.009316585188385029, "total": 0.5767293484654616}, "TotalQuality": {"headgroup": 0.009316585188385029, "tails": 0.860435730104, "total": 0.5767293484654616, "FFQuality": 0.9450000000000014}, "system": {"DOI": "10.5281/zenodo.1402417", "SOFTWARE": "gromacs", "TRJ": [["md_dt100_OK_centered.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "UNITEDATOM_DICT": {"POPC": "Berger_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10342}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Bacle Am\u00e9lie; Fuchs Patrick F.J.", "SYSTEM": "256POPC_10342SOL_300K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["start.gro"]], "TRAJECTORY_SIZE": 489830056, "TRJLENGTH": 300100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 44338, "DATEOFRUNNING": "16/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 115, "path": "b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/"}}, {"POPE": {"sn-1": 0.791393751404228, "sn-2": 0.7668437556771703, "headgroup": 0.006299431639673099, "total": 0.5215123129070238}, "TotalQuality": {"headgroup": 0.006299431639673099, "tails": 0.7791187535406991, "total": 0.5215123129070238, "FFQuality": 0.10000000000000009}, "system": {"DOI": "10.5281/zenodo.3231342", "SOFTWARE": "gromacs", "TRJ": [["pope_slipid_400_500_pbc.xtc"]], "TPR": [["topol.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Peon, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2018.3, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["pope_slipid_500ns_pbc.gro"]], "TRAJECTORY_SIZE": 5088142524, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "27/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 414, "path": "415/930/41593025f50adfceb2c888fed44afe0b1b7fe8da/34bafde4722aae82cc5972f9e30a54065d67159a/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.006098089934057693, "total": 0.006098089934057693}, "TotalQuality": {"headgroup": 0.00038113062087860583, "tails": 0.0, "total": 0.00038113062087860583}, "system": {"DOI": "10.5281/zenodo.3857816", "SOFTWARE": "gromacs", "TRJ": [["run2.xtc"]], "TPR": [["run2.tpr"]], "PREEQTIME": 120, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MOLTYPE": "system1", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [76, 74]}, "POPG": {"NAME": "PGR", "MOLTYPE": "system2", "MAPPING": "mappingPOPGlipid17.yaml", "COUNT": [75, 75]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 31572}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 150}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Virtanen, Salla; Ollila, O. H. Samuli", "SYSTEM": "150POPC_150POPG_31572SOL_150SOD_298K", "SOFTWARE_VERSION": null, "FF": "Lipid17", "FF_SOURCE": "starting structure and lipid 17 parameters from https://zenodo.org/record/2585523#.Xbf0FC17FBx", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["gromacsFIXED.top"]], "TRAJECTORY_SIZE": 4953124108, "TRJLENGTH": 200020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 134016, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}, "POPG": {}}, "FORMFACTOR": {}}, "ID": 503, "path": "50a/869/50a869e592b5cb04f2139c462da1fd7814832acd/4416de72d1d15b560aef6adf7222ea774c90b53f/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.006346704670305606, "total": 0.006346704670305606}, "TotalQuality": {"headgroup": 0.00016358869233859985, "tails": 0.0, "total": 0.00016358869233859985}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 137004, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPG": {"NAME": "POPG", "COUNT": [44, 44], "MAPPING": "mappingPOPGcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [175, 175], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 26280, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 88, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "04/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3996952", "TRAJECTORY_SIZE": 7612055464, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 58, "path": "be6/5d5/be65d56aa0b9732c1f75b8e2de40133ac6c5f706/fe08222fa3d4cc603161b05233be0af37dd3cc8b/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.000804792864707181, "total": 0.000804792864707181}, "TotalQuality": {"headgroup": 5.029955404419881e-05, "tails": 0.0, "total": 5.029955404419881e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(1:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 128895, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}}, "FORMFACTOR": {}}, "FF_SOURCE": "NMRlipidsIV", "COMPOSITION": {"POPG": {"NAME": "PGR", "COUNT": [76, 74], "MAPPING": "mappingPOPGlipid17ecc.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [75, 75], "MAPPING": "mappingPOPClipid17ecc_POPCres.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 29865, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 150, "MAPPING": "mappingSODecc.yaml"}}, "TIMELEFTOUT": 15, "TRJLENGTH": 347500.0, "DATEOFRUNNING": "05/10/2021", "FF": "lipid17ecc", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3859339", "TRAJECTORY_SIZE": 8278576984, "TPR": [["topol.tpr"]], "TRJ": [["traj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 146, "path": "5e2/0fe/5e20fe22000d94eb54ce0e030c1dd2439796b331/839c970611cedad2e65068b6e412d84c12831ed6/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0007288054138408372, "total": 0.0007288054138408372}, "TotalQuality": {"headgroup": 4.555033836505232e-05, "tails": 0.0, "total": 4.555033836505232e-05}, "system": {"DOI": "10.5281/zenodo.3613573", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/, https://bitbucket.org/hseara/ions/", "FF_DATE": "??", "TRJ": [["PCPG_CA0.xtc"]], "TPR": [["PCPG_CA0.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [64, 64]}, "POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [64, 64]}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 12800}}, "TRAJECTORY_SIZE": 1340011568, "TRJLENGTH": 500100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 71936, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}, "POPG": {}}, "FORMFACTOR": {}}, "ID": 307, "path": "c74/6ca/c746ca52b71d685e53a802e8046e1253baf6af2b/8850a90345eb033df4ae3228c3b9fa1fbbe40162/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0013681984226884207, "total": 0.0013681984226884207}, "TotalQuality": {"headgroup": 3.5265827300036665e-05, "tails": 0.0, "total": 3.5265827300036665e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 136959, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "NMRlipidsIV", "COMPOSITION": {"POPG": {"NAME": "PGR", "COUNT": [44, 44], "MAPPING": "mappingPOPGlipid17ecc.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [175, 175], "MAPPING": "mappingPOPClipid17ecc_POPCres.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 26265, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 88, "MAPPING": "mappingSODecc.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "05/10/2021", "FF": "lipid17ecc", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3997154", "TRAJECTORY_SIZE": 7607903024, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 429, "path": "2b9/b0d/2b9b0d32b79cea2fe66a283bf52e9c1f648393e4/b9251450aa7886b4109908c1ada3d666a77ba77b/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0002977490802172787, "total": 0.0002977490802172787}, "TotalQuality": {"headgroup": 1.860931751357992e-05, "tails": 0.0, "total": 1.860931751357992e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(1:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 133800, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPG": {"NAME": "POPG", "COUNT": [75, 75], "MAPPING": "mappingPOPGcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [75, 75], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 31500, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 150, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3997116", "TRAJECTORY_SIZE": 7413293748, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 592, "path": "0c2/1a9/0c21a9be136ea0eb9df9e5c6cdc19f723a0af245/9ac73b6a98acb54a7a67a5d690794ad7f1e4a1d1/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0003512302701720698, "total": 0.0003512302701720698}, "TotalQuality": {"headgroup": 9.053091894445334e-06, "tails": 0.0, "total": 9.053091894445334e-06}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 136959, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "10.5281/zenodo.2585523", "COMPOSITION": {"POPG": {"NAME": "PGR", "MOLTYPE": "system2", "COUNT": [44, 44], "MAPPING": "mappingPOPGlipid17.yaml"}, "POPC": {"NAME": "PC", "MOLTYPE": "system1", "COUNT": [175, 175], "MAPPING": "mappingPOPClipid17.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 26265, "MAPPING": "mappingTIP3Pwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 88, "MAPPING": "mappingSODlipid17.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 350040.0, "DATEOFRUNNING": "03/10/2021", "FF": "lipid17", "SOFTWARE": "gromacs", "PREEQTIME": 50, "DOI": "10.5281/zenodo.3693681", "TRAJECTORY_SIZE": 4438480544, "TPR": [["topol.tpr"]], "TRJ": [["trajSKIP.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 317, "path": "25a/ce9/25ace931487aad89f9e755125358282fe99d8ea8/7ce1e2a0f5027d28b81cab28c850ef64d5c9aff5/"}}] \ No newline at end of file diff --git a/Data/Ranking/SYSTEM_tails_Ranking.json b/Data/Ranking/SYSTEM_tails_Ranking.json index 19cc8c308..da0df03ff 100644 --- a/Data/Ranking/SYSTEM_tails_Ranking.json +++ b/Data/Ranking/SYSTEM_tails_Ranking.json @@ -1 +1 @@ -[{"POPC": {"sn-1": 0.878720484990951, "sn-2": 0.8421509752170488, "headgroup": 0.009316585188385029, "total": 0.5767293484654616}, "TotalQuality": {"headgroup": 0.009316585188385029, "tails": 0.860435730104, "total": 0.5767293484654616, "FFQuality": 0.9450000000000014}, "system": {"DOI": "10.5281/zenodo.1402417", "SOFTWARE": "gromacs", "TRJ": [["md_dt100_OK_centered.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "UNITEDATOM_DICT": {"POPC": "Berger_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10342}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Bacle Am\u00e9lie; Fuchs Patrick F.J.", "SYSTEM": "256POPC_10342SOL_300K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["start.gro"]], "TRAJECTORY_SIZE": 489830056, "TRJLENGTH": 300100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 44338, "DATEOFRUNNING": "16/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 115, "path": "b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/"}}, {"POPC": {"sn-1": 0.8708787941889814, "sn-2": 0.8472099470688109, "headgroup": 0.7625295260600282, "total": 0.8268727557726069}, "TotalQuality": {"headgroup": 0.7625295260600282, "tails": 0.8590443706288962, "total": 0.8268727557726069, "FFQuality": 0.15499999999999958}, "system": {"DOI": "10.5281/zenodo.6582985", "SOFTWARE": "gromacs", "TRJ": [["popchydr44_0-500ns.xtc"]], "TPR": [["analyze.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPC-OPLS3e.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 8859}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8859SOL_300K_run_with_demond_convert_gromacs", "SOFTWARE_VERSION": null, "FF": "OPLS3e", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["desmond_md_popc200lip500ns.cpt"]], "LOG": null, "TOP": [["desmond_md_popc200lip500ns-in_converted.top"]], "GRO": [["desmond_md_popc200lip500ns-in_converted.gro"]], "TRAJECTORY_SIZE": 9968773016, "TRJLENGTH": 4998.7000744864345, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53377, "DATEOFRUNNING": "29/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "WARNINGS": {"TIMESTEP": "incorrect"}, "ID": 1, "path": "692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/1f0e4272f1802217f3e07b5599a6011f2b7ddac7/"}}, {"POPC": {"sn-1": 0.8636132698448061, "sn-2": 0.8232205649532889, "headgroup": 0.6502645539684827, "total": 0.7790327962555259}, "TotalQuality": {"headgroup": 0.6502645539684827, "tails": 0.8434169173990476, "total": 0.7790327962555259, "FFQuality": 0.07800000000000029}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": "pre-2020", "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4880, "MAPPING": "mappingTIP3PwaterSlipids.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 13623499200, "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4352287", "DATEOFRUNNING": "12/10/2021", "TPR": [["purepopc.tpr"]], "TRJ": [["purepopccent.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 376, "path": "39b/eb6/39beb6ec9a40f78b9aaad0188ea679cdeeb83078/951177f7e152b408149e2ec4e16d660bccc94563/"}}, {"POPC": {"sn-1": 0.8418962526455982, "sn-2": 0.8230807898773321, "headgroup": 0.6097006097960284, "total": 0.7582258841063196}, "TotalQuality": {"headgroup": 0.6097006097960284, "tails": 0.8324885212614652, "total": 0.7582258841063196, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.166034", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "??", "FF_DATE": "??", "TRJ": [["popc00_T298_every100ps.xtc"]], "TPR": [["popc00_T298_every100ps.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 70, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [256, 256]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 23943}}, "TRAJECTORY_SIZE": 527345968, "TRJLENGTH": 100100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 140437, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 617, "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/"}}, {"POPC": {"sn-1": 0.7649770617868402, "sn-2": 0.8866428019676881, "headgroup": 0.011239278501510883, "total": 0.5542863807520131}, "TotalQuality": {"headgroup": 0.011239278501510883, "tails": 0.8258099318772641, "total": 0.5542863807520131, "FFQuality": 0.878000000000001}, "system": {"AUTHORS_CONTACT": "Hanne Antila ()", "FF_DATE": "?/?/????", "SYSTEM": "Berger_POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "UNITEDATOM_DICT": null, "PUBLICATION": "??", "NUMBER_OF_ATOMS": 65330, "FFSOL": "SPC", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "https://zenodo.org/record/1402417/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 10342, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 100, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 29078150944, "SOFTWARE_VERSION": "Gpu_version_2020.1", "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.4537207", "DATEOFRUNNING": "01/10/2021", "TPR": [["protonated.tpr"]], "TRJ": [["prottraj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 151, "path": "102/dfa/102dfa390326acd775347b1d703ccfa85e033cd8/1ad80d5d253e861f01d8f16e0d1590c6ef962916/"}}, {"POPC": {"sn-1": 0.6985135149524785, "sn-2": 0.9175487578630038, "headgroup": 0.5812157968264929, "total": 0.7324260232139918}, "TotalQuality": {"headgroup": 0.5812157968264929, "tails": 0.8080311364077412, "total": 0.7324260232139918, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1095749956, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 696, "path": "a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/"}}, {"POPC": {"sn-1": 0.8315358516076383, "sn-2": 0.7838748436364104, "headgroup": 0.02439075020876, "total": 0.5466004818176029}, "TotalQuality": {"headgroup": 0.02439075020876, "tails": 0.8077053476220244, "total": 0.5466004818176029, "FFQuality": 1.0450000000000015}, "system": {"AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "FF_DATE": "?/?/????", "SYSTEM": "POPC_T298K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA"}, "PUBLICATION": "Ferreira et al. Phys. Chem. Chem. Phys., 2013,15, 1976-1989", "FFSOL": "SPC", "NUMBER_OF_ATOMS": 28526, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "COMPOSITION": {"POPC": {"NAME": "PLA", "COUNT": [64, 64], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 7290, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 50010.0, "TRAJECTORY_SIZE": 3424404744, "SOFTWARE_VERSION": 4.5, "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 270, "DOI": "10.5281/zenodo.4643875", "DATEOFRUNNING": "01/10/2021", "TPR": [["popc407.tpr"]], "TRJ": [["traj.trr"]], "TOP": [["topol.top"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 497, "path": "b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/"}}, {"POPE": {"sn-1": 0.791393751404228, "sn-2": 0.7668437556771703, "headgroup": 0.006299431639673099, "total": 0.5215123129070238}, "TotalQuality": {"headgroup": 0.006299431639673099, "tails": 0.7791187535406991, "total": 0.5215123129070238, "FFQuality": 0.10000000000000009}, "system": {"DOI": "10.5281/zenodo.3231342", "SOFTWARE": "gromacs", "TRJ": [["pope_slipid_400_500_pbc.xtc"]], "TPR": [["topol.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Peon, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2018.3, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["pope_slipid_500ns_pbc.gro"]], "TRAJECTORY_SIZE": 5088142524, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "27/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 414, "path": "415/930/41593025f50adfceb2c888fed44afe0b1b7fe8da/34bafde4722aae82cc5972f9e30a54065d67159a/"}}, {"POPC": {"sn-1": 0.6825134754314172, "sn-2": 0.8560324666778583, "headgroup": 0.5147348566402931, "total": 0.6844269329165229}, "TotalQuality": {"headgroup": 0.5147348566402931, "tails": 0.7692729710546378, "total": 0.6844269329165229, "FFQuality": 0.22199999999999998}, "system": {"AUTHORS_CONTACT": "Fredrik Grote (fredrik.grote@mmk.su.se), Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)", "FF_DATE": "?/?/2020", "SYSTEM": "POPC bilayer 303 K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "F. Grote and A. P. Lyubartsev, J. Phys. Chem. B 2020, 124, 8784-8793", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/Downloads.html", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 100, "CPT": null, "TRJLENGTH": 268390.0, "TRAJECTORY_SIZE": 3245715512, "SOFTWARE_VERSION": "GROMACS 2019", "FF": "Slipids2020", "TOP": [["mix.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4683633", "DATEOFRUNNING": "01/10/2021", "TPR": [["topol.tpr"]], "TRJ": [["md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 591, "path": "f58/356/f583561f9fdda76cba873d4a49d39f59818a0767/bde7de03e1e058c7b591ba99895bb94bfbe8a636/"}}, {"POPC": {"sn-1": 0.6284562312631343, "sn-2": 0.8943727202817567, "headgroup": 0.5436974716429909, "total": 0.6888421410626272}, "TotalQuality": {"headgroup": 0.5436974716429909, "tails": 0.7614144757724455, "total": 0.6888421410626272, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270649488, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 708, "path": "8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/"}}, {"POPC": {"sn-1": 0.7008733814974387, "sn-2": 0.7550935357323754, "headgroup": 0.6958757385395111, "total": 0.7172808852564417}, "TotalQuality": {"headgroup": 0.6958757385395111, "tails": 0.727983458614907, "total": 0.7172808852564417, "FFQuality": 0.6450000000000011}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1096646056, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 658, "path": "7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/"}}, {"POPC": {"sn-1": 0.6967258578925505, "sn-2": 0.7554443946521349, "headgroup": 0.6313973875537857, "total": 0.6945225466994903}, "TotalQuality": {"headgroup": 0.6313973875537857, "tails": 0.7260851262723427, "total": 0.6945225466994903, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.3741793", "SOFTWARE": "gromacs", "TRJ": [["md_OK_100.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Milan Rodriguez, Paula; Fuchs, Patrick F.J.", "SYSTEM": "128POPC_5120SOL_300K", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI, the initial PDB file was modified to match MacRog nomenclature and atom order", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 594600152, "TRJLENGTH": 500100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 457, "path": "63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/"}}, {"POPE": {"sn-1": 0.8688049932836277, "sn-2": 0.5714501743469143, "headgroup": 0.10205439448148644, "total": 0.5141031873706762}, "TotalQuality": {"headgroup": 0.10205439448148644, "tails": 0.720127583815271, "total": 0.5141031873706762}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237168772, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 29, "path": "ca4/038/ca403878babec6f48159c1355f202089c0fd7fc0/81adbfa5c49ae97cb93b9bbe06fa673662c1a44a/"}}, {"POPE": {"sn-1": 0.8591030201428288, "sn-2": 0.5695665435757574, "headgroup": 0.10120565384340914, "total": 0.5099584058539984}, "TotalQuality": {"headgroup": 0.10120565384340914, "tails": 0.7143347818592931, "total": 0.5099584058539984}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237208392, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 74, "path": "ba8/888/ba888896d74d078c25b29ae4c106c0096146205f/7ac0f9ece8f6b64afaefad36e542a4162bac4b33/"}}, {"POPC": {"sn-1": 0.7024336937524341, "sn-2": 0.7252897220046648, "headgroup": 0.6199334825068373, "total": 0.682552299421312}, "TotalQuality": {"headgroup": 0.6199334825068373, "tails": 0.7138617078785494, "total": 0.682552299421312, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67109644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 674, "path": "e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/"}}, {"POPC": {"sn-1": 0.6515767521154648, "sn-2": 0.7299212955361012, "headgroup": 0.6712846859949648, "total": 0.6842609112155102}, "TotalQuality": {"headgroup": 0.6712846859949648, "tails": 0.690749023825783, "total": 0.6842609112155102, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270803004, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 675, "path": "1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/"}}, {"POPC": {"sn-1": 0.549503376601991, "sn-2": 0.829393543150745, "headgroup": 0.5376613012425476, "total": 0.6388527403317612}, "TotalQuality": {"headgroup": 0.5376613012425476, "tails": 0.6894484598763679, "total": 0.6388527403317612, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67093756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 664, "path": "3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/"}}, {"POPE": {"sn-1": 0.7996066441060121, "sn-2": 0.5781996642804713, "headgroup": 0.29736958446748435, "total": 0.558391964284656}, "TotalQuality": {"headgroup": 0.29736958446748435, "tails": 0.6889031541932418, "total": 0.558391964284656, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope3ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2160856316, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 747, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "ef4/520/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/"}}, {"POPE": {"sn-1": 0.65878334711323, "sn-2": 0.709308331072225, "headgroup": 0.18339507008506867, "total": 0.5171622494235079}, "TotalQuality": {"headgroup": 0.18339507008506867, "tails": 0.6840458390927275, "total": 0.5171622494235079}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v1_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v1", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v1.gro"]], "TRAJECTORY_SIZE": 1272324484, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 86, "path": "f7d/d0c/f7dd0ccee0149dc3104b9b31f6f8966d45c2d520/8b79c7ddba192facb419ac449b28d32804d9f882/"}}, {"POPC": {"sn-1": 0.7810785112762797, "sn-2": 0.5762460559018193, "headgroup": 0.5172818790208845, "total": 0.6248688153996612}, "TotalQuality": {"headgroup": 0.5172818790208845, "tails": 0.6786622835890495, "total": 0.6248688153996612, "FFQuality": 0.42200000000000015}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc1ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2215779748, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 748, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/"}}, {"POPC": {"sn-1": 0.774359261923151, "sn-2": 0.5506089043437138, "headgroup": 0.47059544041797063, "total": 0.5985212022282785}, "TotalQuality": {"headgroup": 0.47059544041797063, "tails": 0.6624840831334324, "total": 0.5985212022282785, "FFQuality": 0.14500000000000068}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 65954432, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 715, "path": "565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/"}}, {"POPS": {"sn-1": 0.6378277584214004, "sn-2": 0.6865909363391077, "headgroup": 0.161393286709249, "total": 0.495270660489919}, "TotalQuality": {"headgroup": 0.161393286709249, "tails": 0.662209347380254, "total": 0.495270660489919, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.1488094", "SOFTWARE": "gromacs", "TRJ": [["ECClipids_purePOPS_298K.xtc"]], "TPR": [["ECClipids_purePOPS_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K_ECC-lipid", "SOFTWARE_VERSION": 2018.0, "FF": "ECC-lipids, SPC water model, ECC-ions", "FF_SOURCE": "https://github.com/jmelcr/ecc_lipids", "FF_DATE": null, "CPT": [["ECClipids_purePOPS_298K.cpt"]], "LOG": null, "TOP": [["ECClipids_purePOPS_298K.top"]], "GRO": [["ECClipids_purePOPS_298K.gro"]], "TRAJECTORY_SIZE": 3670357092, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 443, "path": "a33/b16/a33b16c62911e46c6cfeffc5c1cbf9eeb548da67/c8e02bee0bb725a95396e3d471060434dba329e6/"}}, {"POPE": {"sn-1": 0.8262972864683011, "sn-2": 0.47573271770193787, "headgroup": 0.29488290680083373, "total": 0.5323043036570243}, "TotalQuality": {"headgroup": 0.29488290680083373, "tails": 0.6510150020851195, "total": 0.5323043036570243, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.3237754", "SOFTWARE": "gromacs", "TRJ": [["total_4_500.xtc"]], "TPR": [["md_0.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPAP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_AP.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "ANTONIO PEON", "SYSTEM": "500POPE_25000SOL_310K_GROMOS-CKP", "SOFTWARE_VERSION": 2018.3, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["conf.gro"]], "TRAJECTORY_SIZE": 3737642988, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "13/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 400, "path": "a83/e44/a83e446866beb4a5e1e267bb24e5544f97b7219c/af8a05f5ae6178825d417dfef0197fcb823796ff/"}}, {"POPE": {"sn-1": 0.7405242828815568, "sn-2": 0.5575849838363844, "headgroup": 0.2955910174916882, "total": 0.5312334280698765}, "TotalQuality": {"headgroup": 0.2955910174916882, "tails": 0.6490546333589706, "total": 0.5312334280698765, "FFQuality": 0.20000000000000018}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope2ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2163713604, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 750, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "6a1/bbc/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/"}}, {"POPE": {"sn-1": 0.7653162917238853, "sn-2": 0.49045854169226166, "headgroup": 0.21904187232997024, "total": 0.4916055685820391}, "TotalQuality": {"headgroup": 0.21904187232997024, "tails": 0.6278874167080735, "total": 0.4916055685820391}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v1_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v1.gro"]], "TRAJECTORY_SIZE": 5150544444, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 328, "path": "715/726/715726bb53690ba703a42499cdcb3d3d75a3638d/9f2ead75cff9dd55b3b747d888f19451b5f7b18d/"}}, {"POPC": {"sn-1": 0.860935606421904, "sn-2": 0.5543768698710054, "headgroup": 0.5765675618815195, "total": 0.6639600127248096}, "TotalQuality": {"headgroup": 0.5067488336849292, "tails": 0.6219634905584075, "total": 0.5835586049339148, "FFQuality": 0.6452499999999972}, "system": {"DOI": "10.5281/zenodo.3870998", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [73, 47]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "120POPC_8CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 211099824, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28576, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 566, "path": "c85/989/c859898a52a7f5008ecdaa6543f04b293ed846be/1c422966f33deaa912c3b8cc38f39115b4e0e3a4/"}}, {"POPE": {"sn-1": 0.520429148213163, "sn-2": 0.7211047480044103, "headgroup": 0.20072665661493358, "total": 0.48075351761083557}, "TotalQuality": {"headgroup": 0.20072665661493358, "tails": 0.6207669481087866, "total": 0.48075351761083557}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v2_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v2", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v2.gro"]], "TRAJECTORY_SIZE": 1272479824, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 349, "path": "657/ec5/657ec589ab054232ea119adfa859e9ea685248fd/3f83910c14748e23837449d33e97da2450ba16a5/"}}, {"POPC": {"sn-1": 0.5370672942742803, "sn-2": 0.6898582199448001, "headgroup": 0.6989747799191783, "total": 0.6419667647127529}, "TotalQuality": {"headgroup": 0.6989747799191783, "tails": 0.6134627571095402, "total": 0.6419667647127529, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218044, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 462, "path": "417/57f/41757fcae2788b4acce2e9b601bfa7c768e8e7b0/fbeaaf46fef02433daa4c430bec6db90de985429/"}}, {"POPC": {"sn-1": 0.7348769072139508, "sn-2": 0.4703834463675513, "headgroup": 0.5313042654587101, "total": 0.5788548730134041}, "TotalQuality": {"headgroup": 0.5313042654587101, "tails": 0.602630176790751, "total": 0.5788548730134041, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 267549644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 657, "path": "7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/"}}, {"POPC": {"sn-1": 0.4793111643973855, "sn-2": 0.7218268071864143, "headgroup": 0.6418149808803848, "total": 0.6143176508213949}, "TotalQuality": {"headgroup": 0.6418149808803848, "tails": 0.6005689857918999, "total": 0.6143176508213949, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.13498", "SOFTWARE": "gromacs", "TRJ": [["50WperL_40ns.xtc"]], "TPR": [["50.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 14400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "288POPC_14400SOL_298K", "SOFTWARE_VERSION": "4.5.5", "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 1204937780, "TRJLENGTH": 40010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 81792, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 63, "path": "6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/"}}, {"POPC": {"sn-1": 0.7261071037843635, "sn-2": 0.4482255644523896, "headgroup": 0.5907176459190115, "total": 0.5883501047185883}, "TotalQuality": {"headgroup": 0.5907176459190115, "tails": 0.5871663341183766, "total": 0.5883501047185883, "FFQuality": 1.755000000000001}, "system": {"DOI": "10.5281/zenodo.8299506", "SOFTWARE": "gromacs", "TRJ": [["PurePOPC_md.xtc"]], "TPR": [["PurePOPC_md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Frankel, Patrick", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 4708052932, "TRJLENGTH": 200005.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "01/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 761, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/"}}, {"POPC": {"sn-1": 0.6008235148072287, "sn-2": 0.5733148488483952, "headgroup": 0.6289550445672022, "total": 0.6010311360742754}, "TotalQuality": {"headgroup": 0.6289550445672022, "tails": 0.587069181827812, "total": 0.6010311360742754, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc3ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217463352, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 752, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/"}}, {"POPC": {"sn-1": 0.5060580861623903, "sn-2": 0.6641376709851813, "headgroup": 0.6798503745972617, "total": 0.6166820439149444}, "TotalQuality": {"headgroup": 0.6798503745972617, "tails": 0.5850978785737858, "total": 0.6166820439149444, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218516, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 554, "path": "764/ddd/764dddf7870cc2563bdb74f5b2812b1004ecb63b/bdd86df237be0af314ed4de8ddeb90252d3636af/"}}, {"POPC": {"sn-1": 0.7118540720787985, "sn-2": 0.45731999598916395, "headgroup": 0.5441118656582703, "total": 0.5710953112420776}, "TotalQuality": {"headgroup": 0.5441118656582703, "tails": 0.5845870340339812, "total": 0.5710953112420776, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1086445400, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 684, "path": "a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/"}}, {"POPC": {"sn-1": 0.525441005507562, "sn-2": 0.6399471560751602, "headgroup": 0.6823386067652367, "total": 0.615908922782653}, "TotalQuality": {"headgroup": 0.6823386067652367, "tails": 0.5826940807913611, "total": 0.615908922782653, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207248740, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 361, "path": "6d5/131/6d5131733214a5cdb69b1fa19d5e18a4b6694320/fac5ed76c777849ada7cde50ca64a6e06f0af9bc/"}}, {"POPC": {"sn-1": 0.7435965397878104, "sn-2": 0.4175893184737945, "headgroup": 0.6489617047015016, "total": 0.6033825209877022}, "TotalQuality": {"headgroup": 0.6489617047015016, "tails": 0.5805929291308024, "total": 0.6033825209877022, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2022717280, "TRJLENGTH": 300020.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 573, "path": "995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/"}}, {"POPC": {"sn-1": 0.8154162029924629, "sn-2": 0.5047948193931143, "headgroup": 0.025250535573208766, "total": 0.44848718598626197}, "TotalQuality": {"headgroup": 0.022192853531140515, "tails": 0.5801708594467868, "total": 0.39417819080823807, "FFQuality": 0.754750000000004}, "system": {"DOI": "10.5281/zenodo.4643899", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [60, 60]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 7290}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "8CHOL_120POPC_7290SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3402320328, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 28342, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/2"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/2"}, "ID": 305, "path": "b16/7e2/b167e26f39a390c69bc605c2217f732d854c6395/f5de1720a24e1896cf96afc94fc4ef028adc47d0/"}}, {"POPC": {"sn-1": 0.5092221294614236, "sn-2": 0.6500751596813316, "headgroup": 0.6693622786733372, "total": 0.6095531892720308}, "TotalQuality": {"headgroup": 0.6693622786733372, "tails": 0.5796486445713775, "total": 0.6095531892720308, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091851556, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 224, "path": "256/b0c/256b0c2225ce6947b66b5a32c878ab4a46eb4e1a/ac93914e3714a2bb315ba4bf75c9b4b3f9db6607/"}}, {"POPC": {"sn-1": 0.6679042147478569, "sn-2": 0.4890189915313359, "headgroup": 0.5948170708760725, "total": 0.5839134257184218}, "TotalQuality": {"headgroup": 0.5948170708760725, "tails": 0.5784616031395964, "total": 0.5839134257184218, "FFQuality": 2.0550000000000015}, "system": {"DOI": "10.5281/zenodo.8411425", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Patrick Frankel", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 2354061808, "TRJLENGTH": 200010.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 792, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/"}}, {"POPC": {"sn-1": 0.4823450803434129, "sn-2": 0.6733127928381457, "headgroup": 0.6831924556324407, "total": 0.6129501096046664}, "TotalQuality": {"headgroup": 0.6831924556324407, "tails": 0.5778289365907793, "total": 0.6129501096046664, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207232304, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 98, "path": "74f/eeb/74feeb08b7b5b2dcf54639ef1c51b9d2c4731c81/17067c369e136d719304061da5b010059645e3bf/"}}, {"DOPC": {"sn-1": 0.6013740565327815, "sn-2": 0.5439166398708464, "headgroup": 0.5987732460242374, "total": 0.5813546474759551}, "TotalQuality": {"headgroup": 0.5987732460242374, "tails": 0.5726453482018139, "total": 0.5813546474759551}, "system": {"DOI": "10.5281/zenodo.7604681", "SOFTWARE": "openMM", "TRJ": [["unwrapped_all_fixed_dt.xtc"]], "PDB": [["last_frame.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"DOPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "DOPC_nosalt_at_303K_with_AMOEBA", "SOFTWARE_VERSION": "v7.5.1", "FF": "AMOEBA", "FF_SOURCE": "OpenMM version https://github.com/Inniag/openmm-scripts-amoeba used in publication https://doi.org/10.1021/jacs.0c02394, original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "TRAJECTORY_SIZE": 1373734948, "TRJLENGTH": 201600.0, "NUMBER_OF_ATOMS": 18576, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DOPC": {"unpublished/ferreiraDOPC": "unpublished/ferreiraDOPC/1"}}, "FORMFACTOR": {}}, "ID": 742, "path": "ce7/224/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/"}}, {"POPE": {"sn-1": 0.5996732462086247, "sn-2": 0.5413438807961826, "headgroup": 0.2843558067740622, "total": 0.4751243112596231}, "TotalQuality": {"headgroup": 0.2843558067740622, "tails": 0.5705085635024036, "total": 0.4751243112596231, "FFQuality": 0.0}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope1ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2165751444, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 751, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "7f1/f10/7f1f101895eed0e5b5344166106a5710ce18a82c/7f1f101895eed0e5b5344166106a5710ce18a82c/"}}, {"POPC": {"sn-1": 0.7311684977811739, "sn-2": 0.4072137472589558, "headgroup": 0.5625450276334836, "total": 0.5669757575578711}, "TotalQuality": {"headgroup": 0.5625450276334836, "tails": 0.5691911225200649, "total": 0.5669757575578711, "FFQuality": 0.021999999999999797}, "system": {"DOI": "10.5281/zenodo.12767", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "72POPC_2234SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 1962992520, "TRJLENGTH": 50010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 154, "path": "eb4/ab4/eb4ab41fb73a8dfefe1cda75ecc5b036a169f04b/2e9d5a4f3e0a953aa3855e2470ebc83fb0a54dd7/"}}, {"POPE": {"sn-1": 0.6295424173294182, "sn-2": 0.49069530595519084, "headgroup": 0.2688238324248127, "total": 0.46302051856980725}, "TotalQuality": {"headgroup": 0.2688238324248127, "tails": 0.5601188616423045, "total": 0.46302051856980725}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v2_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v2.gro"]], "TRAJECTORY_SIZE": 5150197580, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 482, "path": "114/cc9/114cc9ae4f4b01297f994c101dd9a51bbe31b2ac/d09e087de242ec64b3d024b8c4e087f4f8cc2022/"}}, {"POPC": {"sn-1": 0.4669312035575053, "sn-2": 0.6519015813231679, "headgroup": 0.686139144130617, "total": 0.6016573096704301}, "TotalQuality": {"headgroup": 0.686139144130617, "tails": 0.5594163924403366, "total": 0.6016573096704301, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091855732, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 281, "path": "225/02e/22502e7ac9fc0c6b000bbaf11c853b15aea4da61/71e868c8cfd294df5b3678d9ce7401621825d218/"}}, {"POPS": {"sn-1": 0.611364394341274, "sn-2": 0.49437577657106274, "headgroup": 0.1251881110171467, "total": 0.4103094273098278}, "TotalQuality": {"headgroup": 0.1251881110171467, "tails": 0.5528700854561683, "total": 0.4103094273098278, "FFQuality": 0.6000000000000005}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153469664, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 473, "path": "351/942/3519421ff6c7df40e1da7ac6b6e9ea4d06c911ca/1419f364222a22aadc90d4ec0963e18173e1df2a/"}}, {"POPS": {"sn-1": 0.6305239950308484, "sn-2": 0.469904500573233, "headgroup": 0.21372540024398964, "total": 0.4380512986160237}, "TotalQuality": {"headgroup": 0.21372540024398964, "tails": 0.5502142478020408, "total": 0.4380512986160237, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153482484, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 597, "path": "154/32a/15432a86e2fe83bbb98801da6790567ae983fe58/de431264bc7ef1a732d76af339ef2bbf06bda33c/"}}, {"POPS": {"sn-1": 0.5609154268290862, "sn-2": 0.5309043807527105, "headgroup": 0.15249268294406695, "total": 0.4147708301752879}, "TotalQuality": {"headgroup": 0.15249268294406695, "tails": 0.5459099037908983, "total": 0.4147708301752879, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153468580, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 425, "path": "d0a/acf/d0aacf2392a074c84c540c30058708ec75394c32/64c2fa23c30e1f8471d6686ac85846875094a9d4/"}}, {"POPC": {"sn-1": 0.4895383353645429, "sn-2": 0.5320720124448228, "headgroup": 0.5026965249099482, "total": 0.508102290906438}, "TotalQuality": {"headgroup": 0.5026965249099482, "tails": 0.5108051739046828, "total": 0.508102290906438, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc2ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217716996, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 749, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/"}}, {"POPC": {"sn-1": 0.4092506885005821, "sn-2": 0.60393530761107, "headgroup": 0.6718898756183737, "total": 0.561691957243342}, "TotalQuality": {"headgroup": 0.6718898756183737, "tails": 0.506592998055826, "total": 0.561691957243342, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4880, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 9516947148, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc.tpr"]], "TRJ": [["popc.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 433, "path": "5fc/43a/5fc43ad145381cb3771e74353a36856ff8e65d2f/a17d97babec638e6f00c218e2582afa04e6ae5d4/"}}, {"POPC": {"sn-1": 0.4220413607082264, "sn-2": 0.5730426659740354, "headgroup": 0.6775658276517832, "total": 0.5575499514446817}, "TotalQuality": {"headgroup": 0.6775658276517832, "tails": 0.4975420133411309, "total": 0.5575499514446817, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207241656, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 99, "path": "bd9/801/bd98012f8548b7c22429790489240ca0e79aeb83/0fd7285aeef1d21f45deec3262aa06cd18f50df5/"}}, {"POPC": {"sn-1": 0.4099528314222099, "sn-2": 0.5743260814738793, "headgroup": 0.6736515194711639, "total": 0.552643477455751}, "TotalQuality": {"headgroup": 0.6736515194711639, "tails": 0.4921394564480446, "total": 0.552643477455751, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091892540, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 310, "path": "5d3/ea3/5d3ea34ae3507e1e3332ae8796a6e9de530fd8e0/88949910e27ce2d96c8bb232b2b7647236920e31/"}}, {"POPC": {"sn-1": 0.43080916026657096, "sn-2": 0.5516555625831702, "headgroup": 0.6922261392259066, "total": 0.5582302873585493}, "TotalQuality": {"headgroup": 0.6922261392259066, "tails": 0.4912323614248706, "total": 0.5582302873585493, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207239596, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 123, "path": "bcf/4b1/bcf4b194b7312e8a2e8001a271bc4e6f1a7ec02d/23bf9b7088bceeb0d6a99884d4bc9acfd8dd60c4/"}}, {"POPC": {"sn-1": 0.411746825021758, "sn-2": 0.5664888978826771, "headgroup": 0.6649023942169509, "total": 0.5477127057071286}, "TotalQuality": {"headgroup": 0.6649023942169509, "tails": 0.4891178614522176, "total": 0.5477127057071286, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207254544, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 70, "path": "d87/a78/d87a78ec32678473762aebb21acac182b28dd9dc/f03ec6ba87add363b18d0fff9c03213bcafa3753/"}}, {"POPC": {"sn-1": 0.5379921639420613, "sn-2": 0.43384854980633947, "headgroup": 0.647259036159231, "total": 0.5396999166358772}, "TotalQuality": {"headgroup": 0.647259036159231, "tails": 0.4859203568742004, "total": 0.5396999166358772, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2018076352, "TRJLENGTH": 300000.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 43, "path": "821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/"}}, {"POPC": {"sn-1": 0.35762497671143484, "sn-2": 0.6035711597652129, "headgroup": 0.07789850325528093, "total": 0.3463648799106429}, "TotalQuality": {"headgroup": 0.07789850325528093, "tails": 0.48059806823832385, "total": 0.3463648799106429, "FFQuality": 0.25499999999999967}, "system": {"DOI": "10.5281/zenodo.34488", "SOFTWARE": "gromacs", "TRJ": [["popcRUN_10-60ns.xtc"]], "TPR": [["popcRUN.tpr"]], "PREEQTIME": 10, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Orange_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCorange.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli; M\u00e4\u00e4tt\u00e4, Jukka; Monticelli, Luca", "SYSTEM": "72POPC_2880SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Orange", "FF_SOURCE": "http://perso.ibcp.fr/luca.monticelli/research/index.html", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 224597804, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 12384, "DATEOFRUNNING": "16/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 38, "path": "b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/"}}, {"POPC": {"sn-1": 0.39907407380517085, "sn-2": 0.5336123868723649, "headgroup": 0.6820185174176149, "total": 0.5382349926983836}, "TotalQuality": {"headgroup": 0.6820185174176149, "tails": 0.4663432303387679, "total": 0.5382349926983836, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207242644, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 301, "path": "bfa/add/bfaadd3db34555a7cb9c66667493f5b534350c7d/3932a021491cd526f760fe7b872b92c780a4cddc/"}}, {"POPC": {"sn-1": 0.7644586921193889, "sn-2": 0.5143720236217615, "headgroup": 0.5868917514722687, "total": 0.6219074890711397}, "TotalQuality": {"headgroup": 0.41781649103836316, "tails": 0.45520878504653256, "total": 0.4427446870438094, "FFQuality": 0.5338999999999983}, "system": {"DOI": "10.5281/zenodo.3871000", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [69, 39]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [10, 10]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "108POPC_20CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 205524712, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 27856, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 369, "path": "89d/a41/89da414cb29d949f428fda5cb6b91a217fc25a37/00d3801d4ed021bc79b766e016586f9ad4d38232/"}}, {"POPC": {"sn-1": 0.4060751473623207, "sn-2": 0.4858766117404586, "headgroup": 0.6737721778392651, "total": 0.5219079789806814}, "TotalQuality": {"headgroup": 0.6737721778392651, "tails": 0.4459758795513896, "total": 0.5219079789806814, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091881264, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 541, "path": "743/c36/743c36ad0b4bad2cd26b7abd2ff584f49613424e/dcb93acdf33d8c5ac48ade40e4563f0842c3aa9e/"}}, {"POPC": {"sn-1": 0.396009644198466, "sn-2": 0.48199612752737386, "headgroup": 0.6654416524242291, "total": 0.5144824747166896}, "TotalQuality": {"headgroup": 0.6654416524242291, "tails": 0.4390028858629199, "total": 0.5144824747166896, "FFQuality": 1.1220000000000008}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["traj_comp.xtc"]], "TIMELEFTOUT": 20, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3474863", "TRAJECTORY_SIZE": 6035770840, "TPR": [["mdrun.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 500010.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 428, "path": "b4f/866/b4f866c0dabffa6cd891e91841591d46590f34aa/a231c358dd8c0b7bb4cf558ccdbf022373354a9a/"}}, {"POPE": {"sn-1": 0.5703556503059356, "sn-2": 0.2800487599391111, "headgroup": 0.2727718478600254, "total": 0.37439208603502405}, "TotalQuality": {"headgroup": 0.2727718478600254, "tails": 0.4252022051225234, "total": 0.37439208603502405, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.gro"]], "TRAJECTORY_SIZE": 1016472324, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 233, "path": "2a9/7d1/2a97d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/"}}, {"POPC": {"sn-1": 0.41168254116810904, "sn-2": 0.4350470456778178, "headgroup": 0.6858588261062053, "total": 0.5108628043173774}, "TotalQuality": {"headgroup": 0.6858588261062053, "tails": 0.4233647934229634, "total": 0.5108628043173774, "FFQuality": 1.1220000000000008}, "system": {"DOI": "10.5281/zenodo.3434396", "SOFTWARE": "gromacs", "TRJ": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.xtc"]], "TPR": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Nencini, Ricky", "SYSTEM": "200POPC_9000SOL_303K_noNBFIX", "SOFTWARE_VERSION": null, "FF": "CHARMM36 noNBFIX", "FFSOL": "TIP3P", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.cpt"]], "LOG": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.log"]], "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 591921152, "TRJLENGTH": 297500.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 53800, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 90, "path": "f31/0bd/f310bd1589844f2402c3096357d1ba41b57d8829/07ade0eade753c9826df16a5e5707e5db67f44d8/"}}, {"POPC": {"sn-1": 0.354144040309995, "sn-2": 0.47933283528381715, "headgroup": 0.6473793753840387, "total": 0.4936187503259503}, "TotalQuality": {"headgroup": 0.6473793753840387, "tails": 0.4167384377969061, "total": 0.4936187503259503, "FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72POPC_2239SOL_303K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 16365, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2239, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 303543904, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 144, "path": "7cf/9df/7cf9df0cc6fe319d93e3f5635b2c6b517513cbf5/b1e8bdfc572caaf640f503bff2726ed0a1a793a3/"}}, {"POPE": {"sn-1": 0.5647624254385595, "sn-2": 0.2623139978795224, "headgroup": 0.31951809271934306, "total": 0.38219817201247497}, "TotalQuality": {"headgroup": 0.31951809271934306, "tails": 0.4135382116590409, "total": 0.38219817201247497, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.gro"]], "TRAJECTORY_SIZE": 1016472968, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 352, "path": "07d/cf3/07dcf38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/"}}, {"POPC": {"sn-1": 0.2915488119579977, "sn-2": 0.528512948100503, "headgroup": 0.5203498991291883, "total": 0.4468038863958963}, "TotalQuality": {"headgroup": 0.5203498991291883, "tails": 0.41003088002925037, "total": 0.4468038863958963, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.7607436", "SOFTWARE": "openMM", "TRJ": [["wrapped_full.xtc"]], "PDB": [["step5.pdb"]], "PREEQTIME": 100, "TIMELEFTOUT": 100, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POP", "MAPPING": "mappingPOPCcharmmPolarizable.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SWM", "MAPPING": "mappingSWM4water.yaml", "COUNT": 6400}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "64POPC_6400SOL_303K", "SOFTWARE_VERSION": "7.5.0", "FF": "Charmm-Drude", "FF_SOURCE": null, "FF_DATE": "2021-02-23", "CHK": [["step5.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 12748843028, "TRJLENGTH": 500000.0, "NUMBER_OF_ATOMS": 56832, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 734, "path": "e97/2fb/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/"}}, {"POPC": {"sn-1": 0.373337971436036, "sn-2": 0.71223203549704, "headgroup": 0.029147661152617015, "total": 0.3715725560285643}, "TotalQuality": {"headgroup": 0.02152628783854162, "tails": 0.40086050671051693, "total": 0.27441576708652515, "FFQuality": 0.26610000000000245}, "system": {"DOI": "10.5281/zenodo.4643914", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol7.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [55, 55]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [9, 9]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 8481}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "18CHOL_110POPC_8481SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3803560560, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 31685, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/3"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/4"}, "ID": 589, "path": "c8d/54f/c8d54fda73085e3f9685615b4cccc6a3dffc7442/62808d96749eaff3b5572316cb0fbaa4d0863267/"}}, {"POPE": {"sn-1": 0.5293367640199336, "sn-2": 0.2679880618599914, "headgroup": 0.05932663974677594, "total": 0.2855504885422337}, "TotalQuality": {"headgroup": 0.05932663974677594, "tails": 0.3986624129399625, "total": 0.2855504885422337, "FFQuality": 0.7999999999999952}, "system": {"DOI": "10.5281/zenodo.7602770", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["step3_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 10, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude1.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 5040}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude", "FF_SOURCE": "initial structures from CHARMM-GUI", "FF_DATE": "Dec20222", "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 8179881760, "TRJLENGTH": 360000.0, "NUMBER_OF_ATOMS": 51408, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 731, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "208/241/208241f86895519f5cc67cbea2131b7b265b6ec3/208241f86895519f5cc67cbea2131b7b265b6ec3/"}}, {"POPE": {"sn-1": 0.5214772413154765, "sn-2": 0.2718539882856447, "headgroup": 0.5386091935287269, "total": 0.4439801410432827}, "TotalQuality": {"headgroup": 0.5386091935287269, "tails": 0.3966656148005606, "total": 0.4439801410432827, "FFQuality": 1.2999999999999985}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPE_310K", "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 35280, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"SOL": {"NAME": "TIP3", "COUNT": 5760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [72, 72], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 50, "TRJLENGTH": 500100.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.2641987", "TRAJECTORY_SIZE": 654088256, "TPR": [["POPE_C36_310K.tpr"]], "TRJ": [["POPE_C36_310K.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 430, "path": "2d4/61b/2d461bc9d828af155146162ef42438974e4cbeaf/c8ce4cc36ef6ec7a085cf011176a92d9d746a792/"}}, {"POPS": {"sn-1": 0.3465197905713602, "sn-2": 0.4338799296402509, "headgroup": 0.20361152690923667, "total": 0.32800374904028257}, "TotalQuality": {"headgroup": 0.20361152690923667, "tails": 0.39019986010580554, "total": 0.32800374904028257, "FFQuality": 0.7000000000000006}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153544216, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 535, "path": "287/d83/287d83b5b1cc07c2f7dc5f54a8d74227fc6fc3e2/8cad21af3da1756eeb92edb2ab27873891de645d/"}}, {"POPC": {"sn-1": 0.3588002135981069, "sn-2": 0.40177512197730364, "headgroup": 0.6715931270216368, "total": 0.47738948753234905}, "TotalQuality": {"headgroup": 0.6715931270216368, "tails": 0.3802876677877053, "total": 0.47738948753234905, "FFQuality": 1.2550000000000006}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T300K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 63605, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9767, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["md_dt100_OK_centered.xtc"]], "TIMELEFTOUT": 50, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.1306800", "TRAJECTORY_SIZE": 702797300, "TPR": [["md.tpr"]], "POT": "K", "TEMPERATURE": 300.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 300100.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 558, "path": "a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/"}}, {"POPC": {"sn-1": 0.37040273101027243, "sn-2": 0.3824518158975262, "headgroup": 0.6666608918231535, "total": 0.47317181291031735}, "TotalQuality": {"headgroup": 0.6666608918231535, "tails": 0.3764272734538993, "total": 0.47317181291031735, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_l.xtc"]], "TPR": [["POPC_l.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_L", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_l.cpt"]], "LOG": null, "TOP": [["POPC_l.top"]], "TRAJECTORY_SIZE": 1087448640, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 701, "path": "289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/"}}, {"POPC": {"sn-1": 0.34568601432542073, "sn-2": 0.39620797607857694, "headgroup": 0.6771446588856886, "total": 0.4730128830965621}, "TotalQuality": {"headgroup": 0.6771446588856886, "tails": 0.3709469952019988, "total": 0.4730128830965621, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.6336691", "SOFTWARE": "gromacs", "TRJ": [["centered-40-500ns.xtc"]], "TPR": [["production.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8880SOL_300K", "SOFTWARE_VERSION": 2019.5, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": null, "TRAJECTORY_SIZE": 9042621000, "TRJLENGTH": 460010.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53440, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 164, "path": "ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/"}}, {"POPC": {"sn-1": 0.3311453779884296, "sn-2": 0.3557914742432265, "headgroup": 0.6571367795052931, "total": 0.44802454391231644}, "TotalQuality": {"headgroup": 0.6571367795052931, "tails": 0.34346842611582806, "total": 0.44802454391231644, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_m.xtc"]], "TPR": [["POPC_m.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_M", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_m.cpt"]], "LOG": null, "TOP": [["POPC_m.top"]], "TRAJECTORY_SIZE": 267767848, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 710, "path": "fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/"}}, {"POPC": {"sn-1": 0.3173388942102483, "sn-2": 0.36283387828051594, "headgroup": 0.5815537830805559, "total": 0.4205755185237734}, "TotalQuality": {"headgroup": 0.5815537830805559, "tails": 0.3400863862453821, "total": 0.4205755185237734, "FFQuality": 1.5550000000000008}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_3200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "GRO": [["CHOL0_small.gro"]], "TRAJECTORY_SIZE": 31058232, "TRJLENGTH": 471000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 546, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/"}}, {"POPC": {"sn-1": 0.38874463155119227, "sn-2": 0.29067194202966384, "headgroup": 0.6151802485119714, "total": 0.43153227403094246}, "TotalQuality": {"headgroup": 0.6151802485119714, "tails": 0.3397082867904281, "total": 0.43153227403094246, "FFQuality": 0.8550000000000002}, "system": {"DOI": "10.5281/zenodo.30898", "SOFTWARE": "gromacs", "TRJ": [["0m_popc_amb_100_200ns.xtc"]], "TPR": [["run_200ns_gpu.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Girych Mykhailo; Ollila O. H. Samuli", "SYSTEM": "128POPC_5120SOL_298K", "SOFTWARE_VERSION": "5.0.3", "FF": "Lipid14 with Verlet scheme", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 1205630200, "TRJLENGTH": 100010.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 30, "path": "eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/"}}, {"POPC": {"sn-1": 0.3396737258905165, "sn-2": 0.33606884089431954, "headgroup": 0.6536421784502424, "total": 0.4431282484116928}, "TotalQuality": {"headgroup": 0.6536421784502424, "tails": 0.337871283392418, "total": 0.4431282484116928, "FFQuality": 1.4550000000000007}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_s.xtc"]], "TPR": [["POPC_s.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_S", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_s.cpt"]], "LOG": null, "TOP": [["POPC_s.top"]], "TRAJECTORY_SIZE": 66612348, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 678, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/"}}, {"POPC": {"sn-1": 0.25328978176934624, "sn-2": 0.4158128088715165, "headgroup": 0.17404554178734213, "total": 0.2810493774760683}, "TotalQuality": {"headgroup": 0.17404554178734213, "tails": 0.3345512953204314, "total": 0.2810493774760683, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.6656031", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "ChiuGromos_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCchiuGromos.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/ohs/NMRlipids/temp/", "PUBLICATION": "http://dx.doi.org/10.1021/jp807056c", "AUTHORS_CONTACT": "Ollila Samuli", "SYSTEM": "128POPC_3552SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Chiu Gromos", "FF_SOURCE": "http://dx.doi.org/10.1021/jp807056c", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "GRO": [["popcRUN2.gro"]], "TRAJECTORY_SIZE": 2078455608, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "29/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 422, "path": "ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/"}}, {"POPC": {"sn-1": 0.13387055180441257, "sn-2": 0.5268453111879294, "headgroup": 0.642008287411336, "total": 0.43424138346789265}, "TotalQuality": {"headgroup": 0.642008287411336, "tails": 0.330357931496171, "total": 0.43424138346789265, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.5734452", "SOFTWARE": "gromacs", "TRJ": [["popcRUN4.trr"]], "TPR": [["popcRUN4.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgaff.yaml", "COUNT": [63, 63]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3948}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "126POPC_3948SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc4.top"]], "TRAJECTORY_SIZE": 2221175832, "TRJLENGTH": 32210.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28728, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 602, "path": "752/7ec/7527ecdcca76b1db5593639e4e84069b65570f68/5fe5e17ca65737161140a6149290095af1f7056f/"}}, {"POPG": {"sn-1": 0.09804306431192422, "sn-2": 0.4812668001855044, "headgroup": 0.11602082640085662, "total": 0.23177689696609508}, "TotalQuality": {"headgroup": 0.11602082640085662, "tails": 0.2896549322487143, "total": 0.23177689696609508}, "system": {"DOI": "10.5281/zenodo.546133", "SOFTWARE": "gromacs", "TRJ": [["md50ns_chunk03.xtc"]], "TPR": [["md50ns_chunk02.tpr"]], "PREEQTIME": 200, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Favela-Rosales, Fernando", "SYSTEM": "288POPG_10664SOL_288SOD_298K", "SOFTWARE_VERSION": "5.0.4", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10664}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 288}}, "TRAJECTORY_SIZE": 642454772, "TRJLENGTH": 50020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 68856, "DATEOFRUNNING": "01/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {"10.5281/zenodo.4748647": "10.1021/jacs.1c05549/1", "unpublished/ferreiraPOPG": "unpublished/ferreiraPOPG/1"}}, "FORMFACTOR": {}}, "ID": 207, "path": "b56/b24/b56b24dc9838e1bfc337c1cc2f2880a82d5f7330/09d478c46cc9c5fe4f3d50ce4ca26d28e59fd099/"}}, {"POPC": {"sn-1": 0.32788269478669696, "sn-2": 0.2502291912416723, "headgroup": 0.5093404997167301, "total": 0.36248412858169976}, "TotalQuality": {"headgroup": 0.5093404997167301, "tails": 0.28905594301418464, "total": 0.36248412858169976, "FFQuality": 1.6220000000000012}, "system": {"AUTHORS_CONTACT": "Ollila O. H. Samuli and Miettinen, Markus", "FF_DATE": null, "SYSTEM": "72POPC_2242SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 16374, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2242, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 20005.0, "TRAJECTORY_SIZE": 1572777096, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["popc.top"]], "PREEQTIME": 10, "DOI": "10.5281/zenodo.13944", "DATEOFRUNNING": "01/10/2021", "TPR": [["popcRUN2.tpr"]], "TRJ": [["popcRUN2-3.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "WARNINGS": {"PBC": "z-jumps"}, "ID": 533, "path": "54b/650/54b6503812c7cd81137b04d302569bcd08aca03b/b56c1f05e72a73558cf1a7ac399a8420648399be/"}}, {"POPC": {"sn-1": 0.07122484359997218, "sn-2": 0.4332085565518668, "headgroup": 0.0704831057642904, "total": 0.19163883530537648}, "TotalQuality": {"headgroup": 0.0704831057642904, "tails": 0.2522167000759195, "total": 0.19163883530537648, "FFQuality": 1.3550000000000006}, "system": {"DOI": "10.5281/zenodo.5997385", "SOFTWARE": "gromacs", "TRJ": [["run_150-500ns.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 150, "TIMELEFTOUT": 250, "UNITEDATOM_DICT": {"POPC": "GROMOSCKP_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgromos-ckp.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "SYSTEM": "POPC_298", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": "Lipidbook", "FF_DATE": "February 2022", "CPT": [["run.cpt"]], "TOP": [["topol.top"]], "GRO": [["run.gro"]], "TRAJECTORY_SIZE": 13249485536, "TRJLENGTH": 350010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "08/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 202, "path": "e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/"}}, {"POPC": {"sn-1": 0.24341776874064247, "sn-2": 0.23465337167695463, "headgroup": 0.6569607038906903, "total": 0.37834394810276245}, "TotalQuality": {"headgroup": 0.6569607038906903, "tails": 0.23903557020879856, "total": 0.37834394810276245, "FFQuality": 1.322000000000001}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_0CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14066", "TRAJECTORY_SIZE": 902127456, "TPR": [["POPC_0CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 150700.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 612, "path": "edf/8a8/edf8a82ed02a87f84c14b740c90dfa718d3f7f8b/1048c4444299bb5adb360e7e17df2b616ab7a4fc/"}}, {"POPE": {"sn-1": 0.12493798795384692, "sn-2": 0.3522156361006782, "headgroup": 0.08503075007637345, "total": 0.18739479137696616}, "TotalQuality": {"headgroup": 0.08503075007637345, "tails": 0.23857681202726255, "total": 0.18739479137696616, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.4424292", "SOFTWARE": "gromacs", "TRJ": [["md_400_500.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "PE", "MAPPING": "mappingPOPElipid17.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "PE\u00d3N, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2020.1, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 25700881840, "TRJLENGTH": 100002.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 195, "path": "b58/0d1/b580d13983ed1b38cf975bc3f129c58bf05efd5a/244f4bc5e15f39de659fa2b13e30cd833084af44/"}}, {"POPC": {"sn-1": 0.6536095964776183, "sn-2": 0.5736841052641851, "headgroup": 0.5576700370915635, "total": 0.5949879129444556}, "CHOL": {"headgroup": NaN, "tail": 0.260704174715806, "total": 0.260704174715806}, "TotalQuality": {"headgroup": 0.13941750927289087, "tails": 0.2185877563966769, "total": 0.2139230219150654, "FFQuality": 3.2858}, "system": {"DOI": "10.5281/zenodo.3871006", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [36, 28]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "64POPC_64CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 185886736, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 25216, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 85, "path": "814/7cf/8147cf489ede30f8e44247cb5f5b2b3a72649d88/1cb6538530c40abb28ad1480cb53f8faca939de8/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23698818505644462, "total": 0.23698818505644462}, "POPC": {"sn-1": 0.725695967285622, "sn-2": 0.5206531407410252, "headgroup": 0.7377376604873381, "total": 0.6613622561713285}, "TotalQuality": {"headgroup": 0.18443441512183453, "tails": 0.21504068476744204, "total": 0.22458761030694327, "FFQuality": 3.1857999999999995}, "system": {"DOI": "10.5281/zenodo.4349753", "SOFTWARE": "gromacs", "TRJ": [["50cholcent.xtc"]], "TPR": [["50chol.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["topol.top"]], "COMPOSITION": {"CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [61, 61]}, "POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [61, 61]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 9760}}, "TRAJECTORY_SIZE": 24136677744, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 54656, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "ID": 250, "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/"}}, {"POPS": {"sn-1": 0.16389999689929194, "sn-2": 0.2618907924811153, "headgroup": 0.11253787152400115, "total": 0.17944288696813615}, "TotalQuality": {"headgroup": 0.11253787152400115, "tails": 0.21289539469020363, "total": 0.17944288696813615, "FFQuality": 0.2999999999999975}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221912104, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v1.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v1_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 529, "path": "ce5/80e/ce580ea7b4e991122666ed4fc3c779e3783cbc95/e2c64d1a46b3571951cce2c90ab7302a8f300a9b/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23551560792811294, "total": 0.23551560792811294}, "POPC": {"sn-1": 0.5978451670045603, "sn-2": 0.4938144920624426, "headgroup": 0.7060876308661784, "total": 0.5992490966443937}, "TotalQuality": {"headgroup": 0.1765219077165446, "tails": 0.19533635936540358, "total": 0.20869117614312666, "FFQuality": 3.3857999999999997}, "system": {"AUTHORS_CONTACT": "Fernando Favela", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:CHOL(1:1)_T298K", "TEMPERATURE": 298.0, "DATEOFRUNNING": "04/10/2021", "NUMBER_OF_ATOMS": 114250, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [128, 128], "MAPPING": "mappingCHOLESTEROLslipid.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20334, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100100.0, "SOFTWARE_VERSION": "4.6.3", "FF": "slipids", "SOFTWARE": "gromacs", "PREEQTIME": 70, "DOI": "10.5281/zenodo.159434", "TRAJECTORY_SIZE": 425433616, "TPR": [["popc50_T298_every100ps.tpr"]], "TRJ": [["popc50_T298_every100ps.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 82, "path": "8cb/989/8cb989e1813b93d1144d731ffbbc04a5cfcfb6a6/2db4e1d512355edd21cedbc0d28a45659dd6faa9/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.2530816138805501, "total": 0.2530816138805501}, "POPC": {"sn-1": 0.41650706821480676, "sn-2": 0.5650036809614533, "headgroup": 0.6160256399983612, "total": 0.5325121297248737}, "TotalQuality": {"headgroup": 0.1540064099995903, "tails": 0.18595924711717005, "total": 0.19639843590135597, "FFQuality": 2.9857999999999993}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC50%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30128, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [40, 40], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [40, 40], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4496, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_50CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14068", "TRAJECTORY_SIZE": 1111756544, "TPR": [["POPC_50CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 9, "path": "16a/a70/16aa70c118dbfdbb7bd8e0462575e2776e0dec9a/ba8633f6385dbf4c344b8a7580603620b0d52603/"}}, {"POPS": {"sn-1": 0.028117999368823664, "sn-2": 0.34316309803384876, "headgroup": 0.13639764889169784, "total": 0.1692262487647901}, "TotalQuality": {"headgroup": 0.13639764889169784, "tails": 0.1856405487013362, "total": 0.1692262487647901, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1487906", "SOFTWARE": "gromacs", "TRJ": [["lipid17_ff99-ions_298K.xtc"]], "TPR": [["lipid17_ff99-ions_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and ff99 ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["lipid17_ff99-ions_298K.cpt"]], "LOG": null, "TOP": [["lipid17_ff99-ions_298K.top"]], "GRO": [["lipid17_ff99-ions_298K.gro"]], "TRAJECTORY_SIZE": 3652448252, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "10/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 521, "path": "12a/1ec/12a1ecac877f46809c4377d1e8fb72977396ad94/6149c1c887124543c661efab6619943bf59e7de5/"}}, {"POPS": {"sn-1": 0.09987538327706348, "sn-2": 0.2435631663068184, "headgroup": 0.1444460850046401, "total": 0.16262821152950732}, "TotalQuality": {"headgroup": 0.1444460850046401, "tails": 0.17171927479194093, "total": 0.16262821152950732, "FFQuality": 0.3999999999999976}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221910896, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v2.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v2_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 338, "path": "02b/984/02b98418d9965749ac943ecae9627cfdd1dfbdcd/7339faa76da6c93cfee03e59f399e2eed1628b53/"}}, {"SM16": {"sn-1": 0.34122348267956315, "sn-2": NaN, "headgroup": NaN, "total": 0.34122348267956315}, "TotalQuality": {"headgroup": 0, "tails": 0.17061174133978158, "total": 0.34122348267956315, "FFQuality": 1.9999999999999962}, "system": {"DOI": "10.5281/zenodo.8338253", "SOFTWARE": "NAMD", "TRJ": [["traj_center.dcd"]], "PDB": [["struct.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 328.15, "COMPOSITION": {"SM16": {"NAME": "PSM", "MAPPING": "mappingSM16charmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": "Doktorova et al. 2020 J. Phys. Chem. B. article (DOI 10.1021/acs.jpcb.0c03389)", "AUTHORS_CONTACT": "Milka Doktorova", "SYSTEM": "PSM NAMD", "SOFTWARE_VERSION": null, "FF": "Charmm36", "FF_SOURCE": null, "FF_DATE": null, "TOP": null, "TRAJECTORY_SIZE": 3694041396, "TRJLENGTH": 287.16934554, "NUMBER_OF_ATOMS": 52400, "DATEOFRUNNING": "13/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 765, "EXPERIMENT": {"ORDERPARAMETER": {"SM16": {"10.1021/acs.jpcb.0c03389": "10.1021/acs.jpcb.0c03389/3"}}, "FORMFACTOR": "10.1021/acs.jpcb.0c03389/2"}, "path": "68d/39e/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/"}}, {"POPE": {"sn-1": 0.09741583406380304, "sn-2": 0.23393477213993907, "headgroup": 0.20586607891700182, "total": 0.1790722283735813}, "TotalQuality": {"headgroup": 0.20586607891700182, "tails": 0.16567530310187106, "total": 0.1790722283735813, "FFQuality": 3.799999999999998}, "system": {"DOI": "10.5281/zenodo.7602924", "SOFTWARE": "openMM", "TRJ": [["traj.xtc"]], "PDB": [["last_frameT303K.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_310K", "SOFTWARE_VERSION": null, "FF": "AMOEBA", "FF_SOURCE": "original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2130422484, "TRJLENGTH": 329670.0, "NUMBER_OF_ATOMS": 17640, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 730, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "b58/f0c/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/"}}, {"POPC": {"sn-1": 0.4716551821625286, "sn-2": 0.4534631047725633, "headgroup": 0.6141734066246132, "total": 0.5130972311865684}, "CHOL": {"headgroup": NaN, "tail": 0.19925414692865337, "total": 0.19925414692865337}, "TotalQuality": {"headgroup": 0.1535433516561533, "tails": 0.16545332259904982, "total": 0.17808784452880544, "FFQuality": 3.5858}, "system": {"DOI": "10.5281/zenodo.163345", "SOFTWARE": "openMM", "TRJ": [["step8_1.dcd"]], "PDB": [["step5_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [40, 40]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [40, 40]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 7200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "80POPC_80CHOL_7200SOL_303K", "SOFTWARE_VERSION": "v7", "FF": "CHARMM36", "FF_SOURCE": "starting structure from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/)", "FF_DATE": null, "CHK": [["step8_1.chk"]], "TOP": [["step5_charmm2omm.psf"]], "CRD": [["step5_charmm2omm.crd"]], "TRAJECTORY_SIZE": 4589600276, "TRJLENGTH": 100000.00029814057, "NUMBER_OF_ATOMS": 38240, "DATEOFRUNNING": "05/07/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 451, "path": "051/412/051412bed812cc77b3a749ee330cd740ab78eeef/051412bed812cc77b3a749ee330cd740ab78eeef/"}}, {"POPE": {"sn-1": 0.19055807920748685, "sn-2": 0.11832762516093763, "headgroup": 0.3723912361232323, "total": 0.22709231349721892}, "TotalQuality": {"headgroup": 0.3723912361232323, "tails": 0.15444285218421225, "total": 0.22709231349721892, "FFQuality": 2.0000000000000018}, "system": {"DOI": "10.5281/zenodo.8435138", "TRJ": [["SMALLG_pope-md313rfz-20ps.trr"]], "TPR": [["pope-md313rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5760}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "POPE(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["SMALLG_pope-md313rfz.cpt"]], "LOG": [["SMALLG_pope-md313rfz.log"]], "TOP": [["POPE.top"]], "TRAJECTORY_SIZE": 21689266080, "TRJLENGTH": 512240.0, "NUMBER_OF_ATOMS": 35280, "DATEOFRUNNING": "17/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 790, "path": "aef/442/aef4429d5c23dd3d6aea0683a552c7d8cbc787df/03c4667949377aca6116c541ee3a7a26c367d8eb/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.19973581633058854, "total": 0.19973581633058854}, "POPC": {"sn-1": 0.4432300175236248, "sn-2": 0.3920131649218657, "headgroup": 0.6422054908213944, "total": 0.4924828910889616}, "TotalQuality": {"headgroup": 0.1605513727053486, "tails": 0.15433935188833345, "total": 0.17305467685488754, "FFQuality": 3.6858000000000004}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 54656, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [61, 61], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 16879084688, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc50chol.tpr"]], "TRJ": [["popc50chol.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 13, "path": "436/81a/43681aac9491f23ea55f7cdf39b5df580f8e0279/c89a204992c50aa5c464e5ef5b4981c3b24fbe13/"}}, {"POPS": {"sn-1": 0.10949377248214291, "sn-2": 0.1388224977625784, "headgroup": 0.262116276747413, "total": 0.1701441823307114}, "TotalQuality": {"headgroup": 0.262116276747413, "tails": 0.12415813512236065, "total": 0.1701441823307114, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 164967492, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 263, "path": "3f8/a6e/3f8a6eeb44aaeaff5c00d157ed0938d2e0d94048/48f5c2a60215696e2234f1a33488b1215e32e2cc/"}}, {"POPC": {"sn-1": 0.1756466294371818, "sn-2": 0.37789399175205995, "headgroup": 0.6470851384243459, "total": 0.40020858653786257}, "TotalQuality": {"headgroup": 0.27867631449720365, "tails": 0.11919502634006622, "total": 0.1723554557257787, "FFQuality": 1.4290000000000025}, "system": {"DOI": "10.5281/zenodo.3871004", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [49, 35]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "84POPC_44CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 194760568, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 26416, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 421, "path": "d56/af7/d56af76f2bc3c77ecb6b255dd1e6e4a304621a22/98cde4f05842054793d2430b174329e176982042/"}}, {"POPE": {"sn-1": 0.14102640501680838, "sn-2": 0.07061046879003945, "headgroup": 0.529731082390685, "total": 0.24712265206584427}, "TotalQuality": {"headgroup": 0.529731082390685, "tails": 0.10581843690342391, "total": 0.24712265206584427, "FFQuality": 1.6999999999999988}, "system": {"AUTHORS_CONTACT": "ANTONIO PEON", "FF_DATE": null, "SYSTEM": "500POPE_25000SOL_310K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 310.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 137500, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"SOL": {"NAME": "SOL", "COUNT": 25000, "MAPPING": "mappingTIP3Pwater.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [250, 250], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100010.0, "TRAJECTORY_SIZE": 5088535084, "SOFTWARE_VERSION": 2018.3, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 400, "DOI": "10.5281/zenodo.3237461", "DATEOFRUNNING": "04/10/2021", "TPR": [["md_0.tpr"]], "TRJ": [["total_4_500.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 67, "path": "b7a/4c6/b7a4c62a0f6112eb07c99e3fe912bd5e55e1dca2/5e824ebda9f3c3341685c5aa5a3ff3ad7ead34f5/"}}, {"POPC": {"sn-1": 0.16841229052615952, "sn-2": 0.23727839387497643, "headgroup": 0.0667080378266546, "total": 0.15746624074259685}, "CHOL": {"headgroup": NaN, "tail": 0.1705058193671692, "total": 0.1705058193671692}, "TotalQuality": {"headgroup": 0.01667700945666365, "tails": 0.0933377903919343, "total": 0.08199301502744151, "FFQuality": 1.285799999999998}, "system": {"DOI": "10.5281/zenodo.4643862", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10314}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "64CHOL_64POPC_10314SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "TRAJECTORY_SIZE": 4336587144, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 36126, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "ID": 299, "path": "f62/739/f627391cd6cddf82078a7a12c4cd22767535b6fe/d9c93bb0ae93ede37c230593a348691012519efc/"}}, {"POPC": {"sn-1": 0.26540403605200147, "sn-2": 0.11675622323781035, "headgroup": 0.0647363069749163, "total": 0.14896552208824268}, "CHOL": {"headgroup": NaN, "tail": 0.17393219317717298, "total": 0.17393219317717298}, "TotalQuality": {"headgroup": 0.016184076743729073, "tails": 0.09125308070551971, "total": 0.08072442881635392, "FFQuality": 1.185799999999998}, "system": {"DOI": "10.5281/zenodo.4537794", "SOFTWARE": "gromacs", "TRJ": [["prod.xtc"]], "TPR": [["prod.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_POPC", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 20480}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "256POPC_256CHOL_20480SOL_303K_Berger", "SOFTWARE_VERSION": "Gpu-version 2020.1", "FF": "Berger", "FF_SOURCE": "https://zenodo.org/record/13285", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 36993890772, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 82176, "DATEOFRUNNING": "17/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 59, "path": "47b/bc6/47bbc6850bfeb294257b895017d8121a3db43510/1f6f2676b102f0c972acc567b952f3189582cdab/"}}, {"POPS": {"sn-1": 0.06913956248435528, "sn-2": 0.10447266932006419, "headgroup": 0.22475135745320085, "total": 0.13278786308587345}, "TotalQuality": {"headgroup": 0.22475135745320085, "tails": 0.08680611590220974, "total": 0.13278786308587345, "FFQuality": 1.1999999999999984}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 164953508, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 367, "path": "1e2/cdc/1e2cdc704d134725e6123404faccf98a7019ff0a/48fd79496a57492cc2d7b7346e3160cae424e7b4/"}}, {"POPC": {"sn-1": 0.35823602551199873, "sn-2": 0.6662728851425807, "headgroup": 0.5371480674794724, "total": 0.5205523260446839}, "TotalQuality": {"headgroup": 0.08865041348049887, "tails": 0.08454199506866401, "total": 0.08591146787260896}, "system": {"DOI": "10.5281/zenodo.3871008", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [22, 30]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [38, 38]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "52POPC_76CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 180462252, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 24496, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 490, "path": "0e9/f5e/0e9f5e64ad7244273eb2f544966ba7dd606fbbb1/2578273ee378997849b0bec8b8b3414797cdce73/"}}, {"POPS": {"sn-1": 0.07395889460496466, "sn-2": 0.07603625842040004, "headgroup": 0.1901771941469178, "total": 0.11339078239076084}, "TotalQuality": {"headgroup": 0.1901771941469178, "tails": 0.07499757651268235, "total": 0.11339078239076084, "FFQuality": 1.799999999999996}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221997532, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 292, "path": "310/972/310972e588b9d3b8bb3049c5a4ee1977889c6559/a4d8e0ad017d67cfb566b576d573778c671c4cba/"}}, {"POPC": {"sn-1": 0.0834586179574383, "sn-2": 0.2553781859929133, "headgroup": 0.09779415311778555, "total": 0.14554365235604572}, "TotalQuality": {"headgroup": 0.04211642727045257, "tails": 0.07296241725688722, "total": 0.06268042059474234, "FFQuality": 0.3290000000000015}, "system": {"DOI": "10.5281/zenodo.4643985", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol4.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [42, 42]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6794}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "44CHOL_84POPC_6794SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3124344744, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 26026, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/4"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/7"}, "ID": 206, "path": "b04/7ff/b047ffe7ca543800f5d13bc850bbb66924b7231b/76a77f734fea9fcca1189a8c5b4533a68d73ead5/"}}, {"POPS": {"sn-1": 0.08354137554794926, "sn-2": 0.05691879776264358, "headgroup": 0.16586168603605084, "total": 0.10210728644888123}, "TotalQuality": {"headgroup": 0.16586168603605084, "tails": 0.07023008665529643, "total": 0.10210728644888123, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221942672, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 26, "path": "371/d53/371d534a1bb41fd81e137717e473e6916c9bbf70/7c24007a3d9cbe605a31999850e929ebfaf530f7/"}}, {"POPS": {"sn-1": 0.05666022502601603, "sn-2": 0.08125340425145425, "headgroup": 0.26179165121537296, "total": 0.13323509349761442}, "TotalQuality": {"headgroup": 0.26179165121537296, "tails": 0.06895681463873514, "total": 0.13323509349761442, "FFQuality": 1.6999999999999988}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221970700, "TPR": [["for-md-CHARMM36_POPS_298K_v2.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 5, "path": "1b2/6e6/1b26e6c750b4f39c37770422cd4d3c40240cf111/995bc873b811ca09c916b47784fa33bb9d793732/"}}, {"POPS": {"sn-1": 0.01376749925468692, "sn-2": 0.06400484466847896, "headgroup": 0.17704439372249758, "total": 0.0849389125485545}, "TotalQuality": {"headgroup": 0.17704439372249758, "tails": 0.038886171961582935, "total": 0.0849389125485545, "FFQuality": 2.1999999999999993}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221984508, "TPR": [["for-md-CHARMM36_POPS_298K_v1.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 106, "path": "f40/bb6/f40bb6ab5d44402be07059e8df74b5a8200f031e/6774168dfec0a5a7377c8a46341eba603f320cf7/"}}, {"POPS": {"sn-1": 0.018574918490646623, "sn-2": 0.03697969169200126, "headgroup": 0.10782837364171133, "total": 0.054460994608119734}, "TotalQuality": {"headgroup": 0.10782837364171133, "tails": 0.02777730509132394, "total": 0.054460994608119734, "FFQuality": 2.2999999999999963}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153497768, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "05/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 480, "path": "7e2/66a/7e266a6989c04c46a79a2f444b521c595053c4e1/7de7367161b8ffa3b3388f6b5f61825aacf8a360/"}}, {"POPS": {"sn-1": 0.010494472721375936, "sn-2": 0.043977112526548276, "headgroup": 0.1288402081536135, "total": 0.0611039311338459}, "TotalQuality": {"headgroup": 0.1288402081536135, "tails": 0.027235792623962106, "total": 0.0611039311338459, "FFQuality": 2.3999999999999995}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/disk1/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153482344, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "04/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 502, "path": "2b1/62c/2b162c80ec2f03952098021beb74ba2cdd3d16c2/d499d1361ef77c3d931995eefdc3d2dbec565ef0/"}}, {"POPC": {"sn-1": 0.12420479742571706, "sn-2": 0.181269527842239, "headgroup": 0.0797682375753802, "total": 0.12841418761444542}, "TotalQuality": {"headgroup": 0.012171667110501128, "tails": 0.023305841466366273, "total": 0.01959445001441123}, "system": {"DOI": "10.5281/zenodo.4644028", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [25, 25]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [39, 39]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5782}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "78CHOL_50POPC_5782SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 2666093112, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22208, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/6"}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 15, "path": "9a1/605/9a16054f3de88c6236c869a48b7ba22a4560c031/1ee911c0a7597ddccc6a2f88e6de0103731df881/"}}, {"POPS": {"sn-1": 0.005095041411063241, "sn-2": 0.04107933019433745, "headgroup": 0.0799494710858851, "total": 0.042041280897095266}, "TotalQuality": {"headgroup": 0.0799494710858851, "tails": 0.023087185802700347, "total": 0.042041280897095266, "FFQuality": 2.099999999999999}, "system": {"DOI": "10.5281/zenodo.1487761", "SOFTWARE": "gromacs", "TRJ": [["lipid17_pure-POPS_298K.xtc"]], "TPR": [["lipid17_pure-POPS_298K.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and Dang ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["lipid17_pure-POPS_298K.top"]], "GRO": [["lipid17_pure-POPS_298K.gro"]], "TRAJECTORY_SIZE": 3652498440, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 483, "path": "611/eb1/611eb1451b3406f9a07395e74c89a779da77dd0e/7dacf9299757643c2ab76db9536d80031346829f/"}}] \ No newline at end of file +[{"POPC": {"sn-1": 0.878720484990951, "sn-2": 0.8421509752170488, "headgroup": 0.009316585188385029, "total": 0.5767293484654616}, "TotalQuality": {"headgroup": 0.009316585188385029, "tails": 0.860435730104, "total": 0.5767293484654616, "FFQuality": 0.9450000000000014}, "system": {"DOI": "10.5281/zenodo.1402417", "SOFTWARE": "gromacs", "TRJ": [["md_dt100_OK_centered.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "UNITEDATOM_DICT": {"POPC": "Berger_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10342}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Bacle Am\u00e9lie; Fuchs Patrick F.J.", "SYSTEM": "256POPC_10342SOL_300K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["start.gro"]], "TRAJECTORY_SIZE": 489830056, "TRJLENGTH": 300100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 44338, "DATEOFRUNNING": "16/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 115, "path": "b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/"}}, {"POPC": {"sn-1": 0.8708787941889814, "sn-2": 0.8472099470688109, "headgroup": 0.7625295260600282, "total": 0.8268727557726069}, "TotalQuality": {"headgroup": 0.7625295260600282, "tails": 0.8590443706288962, "total": 0.8268727557726069, "FFQuality": 0.15499999999999958}, "system": {"DOI": "10.5281/zenodo.6582985", "SOFTWARE": "gromacs", "TRJ": [["popchydr44_0-500ns.xtc"]], "TPR": [["analyze.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPC-OPLS3e.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 8859}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8859SOL_300K_run_with_demond_convert_gromacs", "SOFTWARE_VERSION": null, "FF": "OPLS3e", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["desmond_md_popc200lip500ns.cpt"]], "LOG": null, "TOP": [["desmond_md_popc200lip500ns-in_converted.top"]], "GRO": [["desmond_md_popc200lip500ns-in_converted.gro"]], "TRAJECTORY_SIZE": 9968773016, "TRJLENGTH": 4998.7000744864345, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53377, "DATEOFRUNNING": "29/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "WARNINGS": {"TIMESTEP": "incorrect"}, "ID": 1, "path": "692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/1f0e4272f1802217f3e07b5599a6011f2b7ddac7/"}}, {"POPC": {"sn-1": 0.8636132698448061, "sn-2": 0.8232205649532889, "headgroup": 0.6502645539684827, "total": 0.7790327962555259}, "TotalQuality": {"headgroup": 0.6502645539684827, "tails": 0.8434169173990476, "total": 0.7790327962555259, "FFQuality": 0.07800000000000029}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": "pre-2020", "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4880, "MAPPING": "mappingTIP3PwaterSlipids.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 13623499200, "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4352287", "DATEOFRUNNING": "12/10/2021", "TPR": [["purepopc.tpr"]], "TRJ": [["purepopccent.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 376, "path": "39b/eb6/39beb6ec9a40f78b9aaad0188ea679cdeeb83078/951177f7e152b408149e2ec4e16d660bccc94563/"}}, {"POPC": {"sn-1": 0.8418962526455982, "sn-2": 0.8230807898773321, "headgroup": 0.6097006097960284, "total": 0.7582258841063196}, "TotalQuality": {"headgroup": 0.6097006097960284, "tails": 0.8324885212614652, "total": 0.7582258841063196, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.166034", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "??", "FF_DATE": "??", "TRJ": [["popc00_T298_every100ps.xtc"]], "TPR": [["popc00_T298_every100ps.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 70, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [256, 256]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 23943}}, "TRAJECTORY_SIZE": 527345968, "TRJLENGTH": 100100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 140437, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 617, "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/"}}, {"POPC": {"sn-1": 0.7649770617868402, "sn-2": 0.8866428019676881, "headgroup": 0.011239278501510883, "total": 0.5542863807520131}, "TotalQuality": {"headgroup": 0.011239278501510883, "tails": 0.8258099318772641, "total": 0.5542863807520131, "FFQuality": 0.878000000000001}, "system": {"AUTHORS_CONTACT": "Hanne Antila ()", "FF_DATE": "?/?/????", "SYSTEM": "Berger_POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "UNITEDATOM_DICT": null, "PUBLICATION": "??", "NUMBER_OF_ATOMS": 65330, "FFSOL": "SPC", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "https://zenodo.org/record/1402417/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 10342, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 100, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 29078150944, "SOFTWARE_VERSION": "Gpu_version_2020.1", "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.4537207", "DATEOFRUNNING": "01/10/2021", "TPR": [["protonated.tpr"]], "TRJ": [["prottraj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 151, "path": "102/dfa/102dfa390326acd775347b1d703ccfa85e033cd8/1ad80d5d253e861f01d8f16e0d1590c6ef962916/"}}, {"POPC": {"sn-1": 0.6985135149524785, "sn-2": 0.9175487578630038, "headgroup": 0.5812157968264929, "total": 0.7324260232139918}, "TotalQuality": {"headgroup": 0.5812157968264929, "tails": 0.8080311364077412, "total": 0.7324260232139918, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1095749956, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 696, "path": "a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/"}}, {"POPC": {"sn-1": 0.8315358516076383, "sn-2": 0.7838748436364104, "headgroup": 0.02439075020876, "total": 0.5466004818176029}, "TotalQuality": {"headgroup": 0.02439075020876, "tails": 0.8077053476220244, "total": 0.5466004818176029, "FFQuality": 1.0450000000000015}, "system": {"AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "FF_DATE": "?/?/????", "SYSTEM": "POPC_T298K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA"}, "PUBLICATION": "Ferreira et al. Phys. Chem. Chem. Phys., 2013,15, 1976-1989", "FFSOL": "SPC", "NUMBER_OF_ATOMS": 28526, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "COMPOSITION": {"POPC": {"NAME": "PLA", "COUNT": [64, 64], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 7290, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 50010.0, "TRAJECTORY_SIZE": 3424404744, "SOFTWARE_VERSION": 4.5, "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 270, "DOI": "10.5281/zenodo.4643875", "DATEOFRUNNING": "01/10/2021", "TPR": [["popc407.tpr"]], "TRJ": [["traj.trr"]], "TOP": [["topol.top"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 497, "path": "b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/"}}, {"POPE": {"sn-1": 0.791393751404228, "sn-2": 0.7668437556771703, "headgroup": 0.006299431639673099, "total": 0.5215123129070238}, "TotalQuality": {"headgroup": 0.006299431639673099, "tails": 0.7791187535406991, "total": 0.5215123129070238, "FFQuality": 0.10000000000000009}, "system": {"DOI": "10.5281/zenodo.3231342", "SOFTWARE": "gromacs", "TRJ": [["pope_slipid_400_500_pbc.xtc"]], "TPR": [["topol.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Peon, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2018.3, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["pope_slipid_500ns_pbc.gro"]], "TRAJECTORY_SIZE": 5088142524, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "27/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 414, "path": "415/930/41593025f50adfceb2c888fed44afe0b1b7fe8da/34bafde4722aae82cc5972f9e30a54065d67159a/"}}, {"POPC": {"sn-1": 0.6825134754314172, "sn-2": 0.8560324666778583, "headgroup": 0.5147348566402931, "total": 0.6844269329165229}, "TotalQuality": {"headgroup": 0.5147348566402931, "tails": 0.7692729710546378, "total": 0.6844269329165229, "FFQuality": 0.22199999999999998}, "system": {"AUTHORS_CONTACT": "Fredrik Grote (fredrik.grote@mmk.su.se), Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)", "FF_DATE": "?/?/2020", "SYSTEM": "POPC bilayer 303 K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "F. Grote and A. P. Lyubartsev, J. Phys. Chem. B 2020, 124, 8784-8793", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/Downloads.html", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 100, "CPT": null, "TRJLENGTH": 268390.0, "TRAJECTORY_SIZE": 3245715512, "SOFTWARE_VERSION": "GROMACS 2019", "FF": "Slipids2020", "TOP": [["mix.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4683633", "DATEOFRUNNING": "01/10/2021", "TPR": [["topol.tpr"]], "TRJ": [["md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 591, "path": "f58/356/f583561f9fdda76cba873d4a49d39f59818a0767/bde7de03e1e058c7b591ba99895bb94bfbe8a636/"}}, {"POPC": {"sn-1": 0.6284562312631343, "sn-2": 0.8943727202817567, "headgroup": 0.5436974716429909, "total": 0.6888421410626272}, "TotalQuality": {"headgroup": 0.5436974716429909, "tails": 0.7614144757724455, "total": 0.6888421410626272, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270649488, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 708, "path": "8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/"}}, {"POPC": {"sn-1": 0.7008733814974387, "sn-2": 0.7550935357323754, "headgroup": 0.6958757385395111, "total": 0.7172808852564417}, "TotalQuality": {"headgroup": 0.6958757385395111, "tails": 0.727983458614907, "total": 0.7172808852564417, "FFQuality": 0.6450000000000011}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1096646056, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 658, "path": "7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/"}}, {"POPC": {"sn-1": 0.6967258578925505, "sn-2": 0.7554443946521349, "headgroup": 0.6313973875537857, "total": 0.6945225466994903}, "TotalQuality": {"headgroup": 0.6313973875537857, "tails": 0.7260851262723427, "total": 0.6945225466994903, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.3741793", "SOFTWARE": "gromacs", "TRJ": [["md_OK_100.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Milan Rodriguez, Paula; Fuchs, Patrick F.J.", "SYSTEM": "128POPC_5120SOL_300K", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI, the initial PDB file was modified to match MacRog nomenclature and atom order", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 594600152, "TRJLENGTH": 500100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 457, "path": "63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/"}}, {"POPE": {"sn-1": 0.8688049932836277, "sn-2": 0.5714501743469143, "headgroup": 0.10205439448148644, "total": 0.5141031873706762}, "TotalQuality": {"headgroup": 0.10205439448148644, "tails": 0.720127583815271, "total": 0.5141031873706762}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237168772, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 29, "path": "ca4/038/ca403878babec6f48159c1355f202089c0fd7fc0/81adbfa5c49ae97cb93b9bbe06fa673662c1a44a/"}}, {"POPE": {"sn-1": 0.8591030201428288, "sn-2": 0.5695665435757574, "headgroup": 0.10120565384340914, "total": 0.5099584058539984}, "TotalQuality": {"headgroup": 0.10120565384340914, "tails": 0.7143347818592931, "total": 0.5099584058539984}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237208392, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 74, "path": "ba8/888/ba888896d74d078c25b29ae4c106c0096146205f/7ac0f9ece8f6b64afaefad36e542a4162bac4b33/"}}, {"POPC": {"sn-1": 0.7024336937524341, "sn-2": 0.7252897220046648, "headgroup": 0.6199334825068373, "total": 0.682552299421312}, "TotalQuality": {"headgroup": 0.6199334825068373, "tails": 0.7138617078785494, "total": 0.682552299421312, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67109644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 674, "path": "e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/"}}, {"POPC": {"sn-1": 0.6515767521154648, "sn-2": 0.7299212955361012, "headgroup": 0.6712846859949648, "total": 0.6842609112155102}, "TotalQuality": {"headgroup": 0.6712846859949648, "tails": 0.690749023825783, "total": 0.6842609112155102, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270803004, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 675, "path": "1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/"}}, {"POPC": {"sn-1": 0.549503376601991, "sn-2": 0.829393543150745, "headgroup": 0.5376613012425476, "total": 0.6388527403317612}, "TotalQuality": {"headgroup": 0.5376613012425476, "tails": 0.6894484598763679, "total": 0.6388527403317612, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67093756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 664, "path": "3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/"}}, {"POPE": {"sn-1": 0.7996066441060121, "sn-2": 0.5781996642804713, "headgroup": 0.29736958446748435, "total": 0.558391964284656}, "TotalQuality": {"headgroup": 0.29736958446748435, "tails": 0.6889031541932418, "total": 0.558391964284656, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope3ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2160856316, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 747, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "ef4/520/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/"}}, {"POPE": {"sn-1": 0.65878334711323, "sn-2": 0.709308331072225, "headgroup": 0.18339507008506867, "total": 0.5171622494235079}, "TotalQuality": {"headgroup": 0.18339507008506867, "tails": 0.6840458390927275, "total": 0.5171622494235079}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v1_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v1", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v1.gro"]], "TRAJECTORY_SIZE": 1272324484, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 86, "path": "f7d/d0c/f7dd0ccee0149dc3104b9b31f6f8966d45c2d520/8b79c7ddba192facb419ac449b28d32804d9f882/"}}, {"POPC": {"sn-1": 0.7810785112762797, "sn-2": 0.5762460559018193, "headgroup": 0.5172818790208845, "total": 0.6248688153996612}, "TotalQuality": {"headgroup": 0.5172818790208845, "tails": 0.6786622835890495, "total": 0.6248688153996612, "FFQuality": 0.42200000000000015}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc1ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2215779748, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 748, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/"}}, {"POPC": {"sn-1": 0.774359261923151, "sn-2": 0.5506089043437138, "headgroup": 0.47059544041797063, "total": 0.5985212022282785}, "TotalQuality": {"headgroup": 0.47059544041797063, "tails": 0.6624840831334324, "total": 0.5985212022282785, "FFQuality": 0.14500000000000068}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 65954432, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 715, "path": "565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/"}}, {"POPS": {"sn-1": 0.6378277584214004, "sn-2": 0.6865909363391077, "headgroup": 0.161393286709249, "total": 0.495270660489919}, "TotalQuality": {"headgroup": 0.161393286709249, "tails": 0.662209347380254, "total": 0.495270660489919, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.1488094", "SOFTWARE": "gromacs", "TRJ": [["ECClipids_purePOPS_298K.xtc"]], "TPR": [["ECClipids_purePOPS_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K_ECC-lipid", "SOFTWARE_VERSION": 2018.0, "FF": "ECC-lipids, SPC water model, ECC-ions", "FF_SOURCE": "https://github.com/jmelcr/ecc_lipids", "FF_DATE": null, "CPT": [["ECClipids_purePOPS_298K.cpt"]], "LOG": null, "TOP": [["ECClipids_purePOPS_298K.top"]], "GRO": [["ECClipids_purePOPS_298K.gro"]], "TRAJECTORY_SIZE": 3670357092, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 443, "path": "a33/b16/a33b16c62911e46c6cfeffc5c1cbf9eeb548da67/c8e02bee0bb725a95396e3d471060434dba329e6/"}}, {"POPE": {"sn-1": 0.8262972864683011, "sn-2": 0.47573271770193787, "headgroup": 0.29488290680083373, "total": 0.5323043036570243}, "TotalQuality": {"headgroup": 0.29488290680083373, "tails": 0.6510150020851195, "total": 0.5323043036570243, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.3237754", "SOFTWARE": "gromacs", "TRJ": [["total_4_500.xtc"]], "TPR": [["md_0.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPAP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_AP.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "ANTONIO PEON", "SYSTEM": "500POPE_25000SOL_310K_GROMOS-CKP", "SOFTWARE_VERSION": 2018.3, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["conf.gro"]], "TRAJECTORY_SIZE": 3737642988, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "13/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 400, "path": "a83/e44/a83e446866beb4a5e1e267bb24e5544f97b7219c/af8a05f5ae6178825d417dfef0197fcb823796ff/"}}, {"POPE": {"sn-1": 0.7405242828815568, "sn-2": 0.5575849838363844, "headgroup": 0.2955910174916882, "total": 0.5312334280698765}, "TotalQuality": {"headgroup": 0.2955910174916882, "tails": 0.6490546333589706, "total": 0.5312334280698765, "FFQuality": 0.20000000000000018}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope2ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2163713604, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 750, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "6a1/bbc/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/"}}, {"POPE": {"sn-1": 0.7653162917238853, "sn-2": 0.49045854169226166, "headgroup": 0.21904187232997024, "total": 0.4916055685820391}, "TotalQuality": {"headgroup": 0.21904187232997024, "tails": 0.6278874167080735, "total": 0.4916055685820391}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v1_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v1.gro"]], "TRAJECTORY_SIZE": 5150544444, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 328, "path": "715/726/715726bb53690ba703a42499cdcb3d3d75a3638d/9f2ead75cff9dd55b3b747d888f19451b5f7b18d/"}}, {"POPC": {"sn-1": 0.860935606421904, "sn-2": 0.5543768698710054, "headgroup": 0.5765675618815195, "total": 0.6639600127248096}, "TotalQuality": {"headgroup": 0.5067488336849292, "tails": 0.6219634905584075, "total": 0.5835586049339148, "FFQuality": 0.6452499999999972}, "system": {"DOI": "10.5281/zenodo.3870998", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [73, 47]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "120POPC_8CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 211099824, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28576, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 566, "path": "c85/989/c859898a52a7f5008ecdaa6543f04b293ed846be/1c422966f33deaa912c3b8cc38f39115b4e0e3a4/"}}, {"POPE": {"sn-1": 0.520429148213163, "sn-2": 0.7211047480044103, "headgroup": 0.20072665661493358, "total": 0.48075351761083557}, "TotalQuality": {"headgroup": 0.20072665661493358, "tails": 0.6207669481087866, "total": 0.48075351761083557}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v2_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v2", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v2.gro"]], "TRAJECTORY_SIZE": 1272479824, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 349, "path": "657/ec5/657ec589ab054232ea119adfa859e9ea685248fd/3f83910c14748e23837449d33e97da2450ba16a5/"}}, {"POPC": {"sn-1": 0.5370672942742803, "sn-2": 0.6898582199448001, "headgroup": 0.6989747799191783, "total": 0.6419667647127529}, "TotalQuality": {"headgroup": 0.6989747799191783, "tails": 0.6134627571095402, "total": 0.6419667647127529, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218044, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 462, "path": "417/57f/41757fcae2788b4acce2e9b601bfa7c768e8e7b0/fbeaaf46fef02433daa4c430bec6db90de985429/"}}, {"POPC": {"sn-1": 0.7348769072139508, "sn-2": 0.4703834463675513, "headgroup": 0.5313042654587101, "total": 0.5788548730134041}, "TotalQuality": {"headgroup": 0.5313042654587101, "tails": 0.602630176790751, "total": 0.5788548730134041, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 267549644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 657, "path": "7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/"}}, {"POPC": {"sn-1": 0.4793111643973855, "sn-2": 0.7218268071864143, "headgroup": 0.6418149808803848, "total": 0.6143176508213949}, "TotalQuality": {"headgroup": 0.6418149808803848, "tails": 0.6005689857918999, "total": 0.6143176508213949, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.13498", "SOFTWARE": "gromacs", "TRJ": [["50WperL_40ns.xtc"]], "TPR": [["50.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 14400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "288POPC_14400SOL_298K", "SOFTWARE_VERSION": "4.5.5", "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 1204937780, "TRJLENGTH": 40010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 81792, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 63, "path": "6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/"}}, {"POPC": {"sn-1": 0.7261071037843635, "sn-2": 0.4482255644523896, "headgroup": 0.5907176459190115, "total": 0.5883501047185883}, "TotalQuality": {"headgroup": 0.5907176459190115, "tails": 0.5871663341183766, "total": 0.5883501047185883, "FFQuality": 1.755000000000001}, "system": {"DOI": "10.5281/zenodo.8299506", "SOFTWARE": "gromacs", "TRJ": [["PurePOPC_md.xtc"]], "TPR": [["PurePOPC_md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Frankel, Patrick", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 4708052932, "TRJLENGTH": 200005.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "01/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 761, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/"}}, {"POPC": {"sn-1": 0.6008235148072287, "sn-2": 0.5733148488483952, "headgroup": 0.6289550445672022, "total": 0.6010311360742754}, "TotalQuality": {"headgroup": 0.6289550445672022, "tails": 0.587069181827812, "total": 0.6010311360742754, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc3ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217463352, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 752, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/"}}, {"POPC": {"sn-1": 0.5060580861623903, "sn-2": 0.6641376709851813, "headgroup": 0.6798503745972617, "total": 0.6166820439149444}, "TotalQuality": {"headgroup": 0.6798503745972617, "tails": 0.5850978785737858, "total": 0.6166820439149444, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218516, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 554, "path": "764/ddd/764dddf7870cc2563bdb74f5b2812b1004ecb63b/bdd86df237be0af314ed4de8ddeb90252d3636af/"}}, {"POPC": {"sn-1": 0.7118540720787985, "sn-2": 0.45731999598916395, "headgroup": 0.5441118656582703, "total": 0.5710953112420776}, "TotalQuality": {"headgroup": 0.5441118656582703, "tails": 0.5845870340339812, "total": 0.5710953112420776, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1086445400, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 684, "path": "a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/"}}, {"POPC": {"sn-1": 0.525441005507562, "sn-2": 0.6399471560751602, "headgroup": 0.6823386067652367, "total": 0.615908922782653}, "TotalQuality": {"headgroup": 0.6823386067652367, "tails": 0.5826940807913611, "total": 0.615908922782653, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207248740, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 361, "path": "6d5/131/6d5131733214a5cdb69b1fa19d5e18a4b6694320/fac5ed76c777849ada7cde50ca64a6e06f0af9bc/"}}, {"POPC": {"sn-1": 0.7435965397878104, "sn-2": 0.4175893184737945, "headgroup": 0.6489617047015016, "total": 0.6033825209877022}, "TotalQuality": {"headgroup": 0.6489617047015016, "tails": 0.5805929291308024, "total": 0.6033825209877022, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2022717280, "TRJLENGTH": 300020.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 573, "path": "995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/"}}, {"POPC": {"sn-1": 0.8154162029924629, "sn-2": 0.5047948193931143, "headgroup": 0.025250535573208766, "total": 0.44848718598626197}, "TotalQuality": {"headgroup": 0.022192853531140515, "tails": 0.5801708594467868, "total": 0.39417819080823807, "FFQuality": 0.754750000000004}, "system": {"DOI": "10.5281/zenodo.4643899", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [60, 60]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 7290}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "8CHOL_120POPC_7290SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3402320328, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 28342, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/2"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/2"}, "ID": 305, "path": "b16/7e2/b167e26f39a390c69bc605c2217f732d854c6395/f5de1720a24e1896cf96afc94fc4ef028adc47d0/"}}, {"POPC": {"sn-1": 0.5092221294614236, "sn-2": 0.6500751596813316, "headgroup": 0.6693622786733372, "total": 0.6095531892720308}, "TotalQuality": {"headgroup": 0.6693622786733372, "tails": 0.5796486445713775, "total": 0.6095531892720308, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091851556, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 224, "path": "256/b0c/256b0c2225ce6947b66b5a32c878ab4a46eb4e1a/ac93914e3714a2bb315ba4bf75c9b4b3f9db6607/"}}, {"POPC": {"sn-1": 0.6679042147478569, "sn-2": 0.4890189915313359, "headgroup": 0.5948170708760725, "total": 0.5839134257184218}, "TotalQuality": {"headgroup": 0.5948170708760725, "tails": 0.5784616031395964, "total": 0.5839134257184218, "FFQuality": 2.0550000000000015}, "system": {"DOI": "10.5281/zenodo.8411425", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Patrick Frankel", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 2354061808, "TRJLENGTH": 200010.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 792, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/"}}, {"POPC": {"sn-1": 0.4823450803434129, "sn-2": 0.6733127928381457, "headgroup": 0.6831924556324407, "total": 0.6129501096046664}, "TotalQuality": {"headgroup": 0.6831924556324407, "tails": 0.5778289365907793, "total": 0.6129501096046664, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207232304, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 98, "path": "74f/eeb/74feeb08b7b5b2dcf54639ef1c51b9d2c4731c81/17067c369e136d719304061da5b010059645e3bf/"}}, {"DOPC": {"sn-1": 0.6013740565327815, "sn-2": 0.5439166398708464, "headgroup": 0.5987732460242374, "total": 0.5813546474759551}, "TotalQuality": {"headgroup": 0.5987732460242374, "tails": 0.5726453482018139, "total": 0.5813546474759551}, "system": {"DOI": "10.5281/zenodo.7604681", "SOFTWARE": "openMM", "TRJ": [["unwrapped_all_fixed_dt.xtc"]], "PDB": [["last_frame.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"DOPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "DOPC_nosalt_at_303K_with_AMOEBA", "SOFTWARE_VERSION": "v7.5.1", "FF": "AMOEBA", "FF_SOURCE": "OpenMM version https://github.com/Inniag/openmm-scripts-amoeba used in publication https://doi.org/10.1021/jacs.0c02394, original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "TRAJECTORY_SIZE": 1373734948, "TRJLENGTH": 201600.0, "NUMBER_OF_ATOMS": 18576, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DOPC": {"unpublished/ferreiraDOPC": "unpublished/ferreiraDOPC/1"}}, "FORMFACTOR": {}}, "ID": 742, "path": "ce7/224/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/"}}, {"POPE": {"sn-1": 0.5996732462086247, "sn-2": 0.5413438807961826, "headgroup": 0.2843558067740622, "total": 0.4751243112596231}, "TotalQuality": {"headgroup": 0.2843558067740622, "tails": 0.5705085635024036, "total": 0.4751243112596231, "FFQuality": 0.0}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope1ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2165751444, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 751, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "7f1/f10/7f1f101895eed0e5b5344166106a5710ce18a82c/7f1f101895eed0e5b5344166106a5710ce18a82c/"}}, {"POPC": {"sn-1": 0.7311684977811739, "sn-2": 0.4072137472589558, "headgroup": 0.5625450276334836, "total": 0.5669757575578711}, "TotalQuality": {"headgroup": 0.5625450276334836, "tails": 0.5691911225200649, "total": 0.5669757575578711, "FFQuality": 0.021999999999999797}, "system": {"DOI": "10.5281/zenodo.12767", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "72POPC_2234SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 1962992520, "TRJLENGTH": 50010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 154, "path": "eb4/ab4/eb4ab41fb73a8dfefe1cda75ecc5b036a169f04b/2e9d5a4f3e0a953aa3855e2470ebc83fb0a54dd7/"}}, {"POPE": {"sn-1": 0.6295424173294182, "sn-2": 0.49069530595519084, "headgroup": 0.2688238324248127, "total": 0.46302051856980725}, "TotalQuality": {"headgroup": 0.2688238324248127, "tails": 0.5601188616423045, "total": 0.46302051856980725}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v2_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v2.gro"]], "TRAJECTORY_SIZE": 5150197580, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 482, "path": "114/cc9/114cc9ae4f4b01297f994c101dd9a51bbe31b2ac/d09e087de242ec64b3d024b8c4e087f4f8cc2022/"}}, {"POPC": {"sn-1": 0.4669312035575053, "sn-2": 0.6519015813231679, "headgroup": 0.686139144130617, "total": 0.6016573096704301}, "TotalQuality": {"headgroup": 0.686139144130617, "tails": 0.5594163924403366, "total": 0.6016573096704301, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091855732, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 281, "path": "225/02e/22502e7ac9fc0c6b000bbaf11c853b15aea4da61/71e868c8cfd294df5b3678d9ce7401621825d218/"}}, {"POPS": {"sn-1": 0.611364394341274, "sn-2": 0.49437577657106274, "headgroup": 0.1251881110171467, "total": 0.4103094273098278}, "TotalQuality": {"headgroup": 0.1251881110171467, "tails": 0.5528700854561683, "total": 0.4103094273098278, "FFQuality": 0.6000000000000005}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153469664, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 473, "path": "351/942/3519421ff6c7df40e1da7ac6b6e9ea4d06c911ca/1419f364222a22aadc90d4ec0963e18173e1df2a/"}}, {"POPS": {"sn-1": 0.6305239950308484, "sn-2": 0.469904500573233, "headgroup": 0.21372540024398964, "total": 0.4380512986160237}, "TotalQuality": {"headgroup": 0.21372540024398964, "tails": 0.5502142478020408, "total": 0.4380512986160237, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153482484, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 597, "path": "154/32a/15432a86e2fe83bbb98801da6790567ae983fe58/de431264bc7ef1a732d76af339ef2bbf06bda33c/"}}, {"POPS": {"sn-1": 0.5609154268290862, "sn-2": 0.5309043807527105, "headgroup": 0.15249268294406695, "total": 0.4147708301752879}, "TotalQuality": {"headgroup": 0.15249268294406695, "tails": 0.5459099037908983, "total": 0.4147708301752879, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153468580, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 425, "path": "d0a/acf/d0aacf2392a074c84c540c30058708ec75394c32/64c2fa23c30e1f8471d6686ac85846875094a9d4/"}}, {"POPC": {"sn-1": 0.4895383353645429, "sn-2": 0.5320720124448228, "headgroup": 0.5026965249099482, "total": 0.508102290906438}, "TotalQuality": {"headgroup": 0.5026965249099482, "tails": 0.5108051739046828, "total": 0.508102290906438, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc2ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217716996, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 749, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/"}}, {"POPC": {"sn-1": 0.4092506885005821, "sn-2": 0.60393530761107, "headgroup": 0.6718898756183737, "total": 0.561691957243342}, "TotalQuality": {"headgroup": 0.6718898756183737, "tails": 0.506592998055826, "total": 0.561691957243342, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4880, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 9516947148, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc.tpr"]], "TRJ": [["popc.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 433, "path": "5fc/43a/5fc43ad145381cb3771e74353a36856ff8e65d2f/a17d97babec638e6f00c218e2582afa04e6ae5d4/"}}, {"POPC": {"sn-1": 0.4220413607082264, "sn-2": 0.5730426659740354, "headgroup": 0.6775658276517832, "total": 0.5575499514446817}, "TotalQuality": {"headgroup": 0.6775658276517832, "tails": 0.4975420133411309, "total": 0.5575499514446817, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207241656, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 99, "path": "bd9/801/bd98012f8548b7c22429790489240ca0e79aeb83/0fd7285aeef1d21f45deec3262aa06cd18f50df5/"}}, {"POPC": {"sn-1": 0.4099528314222099, "sn-2": 0.5743260814738793, "headgroup": 0.6736515194711639, "total": 0.552643477455751}, "TotalQuality": {"headgroup": 0.6736515194711639, "tails": 0.4921394564480446, "total": 0.552643477455751, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091892540, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 310, "path": "5d3/ea3/5d3ea34ae3507e1e3332ae8796a6e9de530fd8e0/88949910e27ce2d96c8bb232b2b7647236920e31/"}}, {"POPC": {"sn-1": 0.43080916026657096, "sn-2": 0.5516555625831702, "headgroup": 0.6922261392259066, "total": 0.5582302873585493}, "TotalQuality": {"headgroup": 0.6922261392259066, "tails": 0.4912323614248706, "total": 0.5582302873585493, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207239596, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 123, "path": "bcf/4b1/bcf4b194b7312e8a2e8001a271bc4e6f1a7ec02d/23bf9b7088bceeb0d6a99884d4bc9acfd8dd60c4/"}}, {"POPC": {"sn-1": 0.411746825021758, "sn-2": 0.5664888978826771, "headgroup": 0.6649023942169509, "total": 0.5477127057071286}, "TotalQuality": {"headgroup": 0.6649023942169509, "tails": 0.4891178614522176, "total": 0.5477127057071286, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207254544, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 70, "path": "d87/a78/d87a78ec32678473762aebb21acac182b28dd9dc/f03ec6ba87add363b18d0fff9c03213bcafa3753/"}}, {"POPC": {"sn-1": 0.5379921639420613, "sn-2": 0.43384854980633947, "headgroup": 0.647259036159231, "total": 0.5396999166358772}, "TotalQuality": {"headgroup": 0.647259036159231, "tails": 0.4859203568742004, "total": 0.5396999166358772, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2018076352, "TRJLENGTH": 300000.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 43, "path": "821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/"}}, {"POPC": {"sn-1": 0.35762497671143484, "sn-2": 0.6035711597652129, "headgroup": 0.07789850325528093, "total": 0.3463648799106429}, "TotalQuality": {"headgroup": 0.07789850325528093, "tails": 0.48059806823832385, "total": 0.3463648799106429, "FFQuality": 0.25499999999999967}, "system": {"DOI": "10.5281/zenodo.34488", "SOFTWARE": "gromacs", "TRJ": [["popcRUN_10-60ns.xtc"]], "TPR": [["popcRUN.tpr"]], "PREEQTIME": 10, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Orange_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCorange.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli; M\u00e4\u00e4tt\u00e4, Jukka; Monticelli, Luca", "SYSTEM": "72POPC_2880SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Orange", "FF_SOURCE": "http://perso.ibcp.fr/luca.monticelli/research/index.html", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 224597804, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 12384, "DATEOFRUNNING": "16/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 38, "path": "b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/"}}, {"POPC": {"sn-1": 0.39907407380517085, "sn-2": 0.5336123868723649, "headgroup": 0.6820185174176149, "total": 0.5382349926983836}, "TotalQuality": {"headgroup": 0.6820185174176149, "tails": 0.4663432303387679, "total": 0.5382349926983836, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207242644, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 301, "path": "bfa/add/bfaadd3db34555a7cb9c66667493f5b534350c7d/3932a021491cd526f760fe7b872b92c780a4cddc/"}}, {"POPC": {"sn-1": 0.7644586921193889, "sn-2": 0.5143720236217615, "headgroup": 0.5868917514722687, "total": 0.6219074890711397}, "TotalQuality": {"headgroup": 0.41781649103836316, "tails": 0.45520878504653256, "total": 0.4427446870438094, "FFQuality": 0.5338999999999983}, "system": {"DOI": "10.5281/zenodo.3871000", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [69, 39]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [10, 10]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "108POPC_20CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 205524712, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 27856, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 369, "path": "89d/a41/89da414cb29d949f428fda5cb6b91a217fc25a37/00d3801d4ed021bc79b766e016586f9ad4d38232/"}}, {"POPC": {"sn-1": 0.4060751473623207, "sn-2": 0.4858766117404586, "headgroup": 0.6737721778392651, "total": 0.5219079789806814}, "TotalQuality": {"headgroup": 0.6737721778392651, "tails": 0.4459758795513896, "total": 0.5219079789806814, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091881264, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 541, "path": "743/c36/743c36ad0b4bad2cd26b7abd2ff584f49613424e/dcb93acdf33d8c5ac48ade40e4563f0842c3aa9e/"}}, {"POPC": {"sn-1": 0.396009644198466, "sn-2": 0.48199612752737386, "headgroup": 0.6654416524242291, "total": 0.5144824747166896}, "TotalQuality": {"headgroup": 0.6654416524242291, "tails": 0.4390028858629199, "total": 0.5144824747166896, "FFQuality": 1.1220000000000008}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["traj_comp.xtc"]], "TIMELEFTOUT": 20, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3474863", "TRAJECTORY_SIZE": 6035770840, "TPR": [["mdrun.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 500010.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 428, "path": "b4f/866/b4f866c0dabffa6cd891e91841591d46590f34aa/a231c358dd8c0b7bb4cf558ccdbf022373354a9a/"}}, {"POPE": {"sn-1": 0.5703556503059356, "sn-2": 0.2800487599391111, "headgroup": 0.2727718478600254, "total": 0.37439208603502405}, "TotalQuality": {"headgroup": 0.2727718478600254, "tails": 0.4252022051225234, "total": 0.37439208603502405, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.gro"]], "TRAJECTORY_SIZE": 1016472324, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 233, "path": "2a9/7d1/2a97d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/"}}, {"POPC": {"sn-1": 0.41168254116810904, "sn-2": 0.4350470456778178, "headgroup": 0.6858588261062053, "total": 0.5108628043173774}, "TotalQuality": {"headgroup": 0.6858588261062053, "tails": 0.4233647934229634, "total": 0.5108628043173774, "FFQuality": 1.1220000000000008}, "system": {"DOI": "10.5281/zenodo.3434396", "SOFTWARE": "gromacs", "TRJ": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.xtc"]], "TPR": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Nencini, Ricky", "SYSTEM": "200POPC_9000SOL_303K_noNBFIX", "SOFTWARE_VERSION": null, "FF": "CHARMM36 noNBFIX", "FFSOL": "TIP3P", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.cpt"]], "LOG": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.log"]], "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 591921152, "TRJLENGTH": 297500.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 53800, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 90, "path": "f31/0bd/f310bd1589844f2402c3096357d1ba41b57d8829/07ade0eade753c9826df16a5e5707e5db67f44d8/"}}, {"POPC": {"sn-1": 0.354144040309995, "sn-2": 0.47933283528381715, "headgroup": 0.6473793753840387, "total": 0.4936187503259503}, "TotalQuality": {"headgroup": 0.6473793753840387, "tails": 0.4167384377969061, "total": 0.4936187503259503, "FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72POPC_2239SOL_303K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 16365, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2239, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 303543904, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 144, "path": "7cf/9df/7cf9df0cc6fe319d93e3f5635b2c6b517513cbf5/b1e8bdfc572caaf640f503bff2726ed0a1a793a3/"}}, {"POPE": {"sn-1": 0.5647624254385595, "sn-2": 0.2623139978795224, "headgroup": 0.31951809271934306, "total": 0.38219817201247497}, "TotalQuality": {"headgroup": 0.31951809271934306, "tails": 0.4135382116590409, "total": 0.38219817201247497, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.gro"]], "TRAJECTORY_SIZE": 1016472968, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 352, "path": "07d/cf3/07dcf38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/"}}, {"POPC": {"sn-1": 0.2915488119579977, "sn-2": 0.528512948100503, "headgroup": 0.5203498991291883, "total": 0.4468038863958963}, "TotalQuality": {"headgroup": 0.5203498991291883, "tails": 0.41003088002925037, "total": 0.4468038863958963, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.7607436", "SOFTWARE": "openMM", "TRJ": [["wrapped_full.xtc"]], "PDB": [["step5.pdb"]], "PREEQTIME": 100, "TIMELEFTOUT": 100, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POP", "MAPPING": "mappingPOPCcharmmPolarizable.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SWM", "MAPPING": "mappingSWM4water.yaml", "COUNT": 6400}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "64POPC_6400SOL_303K", "SOFTWARE_VERSION": "7.5.0", "FF": "Charmm-Drude", "FF_SOURCE": null, "FF_DATE": "2021-02-23", "CHK": [["step5.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 12748843028, "TRJLENGTH": 500000.0, "NUMBER_OF_ATOMS": 56832, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 734, "path": "e97/2fb/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/"}}, {"POPC": {"sn-1": 0.373337971436036, "sn-2": 0.71223203549704, "headgroup": 0.029147661152617015, "total": 0.3715725560285643}, "TotalQuality": {"headgroup": 0.02152628783854162, "tails": 0.40086050671051693, "total": 0.27441576708652515, "FFQuality": 0.26610000000000245}, "system": {"DOI": "10.5281/zenodo.4643914", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol7.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [55, 55]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [9, 9]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 8481}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "18CHOL_110POPC_8481SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3803560560, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 31685, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/3"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/4"}, "ID": 589, "path": "c8d/54f/c8d54fda73085e3f9685615b4cccc6a3dffc7442/62808d96749eaff3b5572316cb0fbaa4d0863267/"}}, {"POPE": {"sn-1": 0.5293367640199336, "sn-2": 0.2679880618599914, "headgroup": 0.05932663974677594, "total": 0.2855504885422337}, "TotalQuality": {"headgroup": 0.05932663974677594, "tails": 0.3986624129399625, "total": 0.2855504885422337, "FFQuality": 0.7999999999999952}, "system": {"DOI": "10.5281/zenodo.7602770", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["step3_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 10, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude1.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 5040}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude", "FF_SOURCE": "initial structures from CHARMM-GUI", "FF_DATE": "Dec20222", "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 8179881760, "TRJLENGTH": 360000.0, "NUMBER_OF_ATOMS": 51408, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 731, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "208/241/208241f86895519f5cc67cbea2131b7b265b6ec3/208241f86895519f5cc67cbea2131b7b265b6ec3/"}}, {"POPE": {"sn-1": 0.5214772413154765, "sn-2": 0.2718539882856447, "headgroup": 0.5386091935287269, "total": 0.4439801410432827}, "TotalQuality": {"headgroup": 0.5386091935287269, "tails": 0.3966656148005606, "total": 0.4439801410432827, "FFQuality": 1.2999999999999985}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPE_310K", "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 35280, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"SOL": {"NAME": "TIP3", "COUNT": 5760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [72, 72], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 50, "TRJLENGTH": 500100.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.2641987", "TRAJECTORY_SIZE": 654088256, "TPR": [["POPE_C36_310K.tpr"]], "TRJ": [["POPE_C36_310K.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 430, "path": "2d4/61b/2d461bc9d828af155146162ef42438974e4cbeaf/c8ce4cc36ef6ec7a085cf011176a92d9d746a792/"}}, {"POPS": {"sn-1": 0.3465197905713602, "sn-2": 0.4338799296402509, "headgroup": 0.20361152690923667, "total": 0.32800374904028257}, "TotalQuality": {"headgroup": 0.20361152690923667, "tails": 0.39019986010580554, "total": 0.32800374904028257, "FFQuality": 0.7000000000000006}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153544216, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 535, "path": "287/d83/287d83b5b1cc07c2f7dc5f54a8d74227fc6fc3e2/8cad21af3da1756eeb92edb2ab27873891de645d/"}}, {"POPC": {"sn-1": 0.3588002135981069, "sn-2": 0.40177512197730364, "headgroup": 0.6715931270216368, "total": 0.47738948753234905}, "TotalQuality": {"headgroup": 0.6715931270216368, "tails": 0.3802876677877053, "total": 0.47738948753234905, "FFQuality": 1.2550000000000006}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T300K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 63605, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9767, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["md_dt100_OK_centered.xtc"]], "TIMELEFTOUT": 50, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.1306800", "TRAJECTORY_SIZE": 702797300, "TPR": [["md.tpr"]], "POT": "K", "TEMPERATURE": 300.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 300100.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 558, "path": "a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/"}}, {"POPC": {"sn-1": 0.37040273101027243, "sn-2": 0.3824518158975262, "headgroup": 0.6666608918231535, "total": 0.47317181291031735}, "TotalQuality": {"headgroup": 0.6666608918231535, "tails": 0.3764272734538993, "total": 0.47317181291031735, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_l.xtc"]], "TPR": [["POPC_l.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_L", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_l.cpt"]], "LOG": null, "TOP": [["POPC_l.top"]], "TRAJECTORY_SIZE": 1087448640, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 701, "path": "289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/"}}, {"POPC": {"sn-1": 0.34568601432542073, "sn-2": 0.39620797607857694, "headgroup": 0.6771446588856886, "total": 0.4730128830965621}, "TotalQuality": {"headgroup": 0.6771446588856886, "tails": 0.3709469952019988, "total": 0.4730128830965621, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.6336691", "SOFTWARE": "gromacs", "TRJ": [["centered-40-500ns.xtc"]], "TPR": [["production.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8880SOL_300K", "SOFTWARE_VERSION": 2019.5, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": null, "TRAJECTORY_SIZE": 9042621000, "TRJLENGTH": 460010.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53440, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 164, "path": "ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/"}}, {"POPC": {"sn-1": 0.3311453779884296, "sn-2": 0.3557914742432265, "headgroup": 0.6571367795052931, "total": 0.44802454391231644}, "TotalQuality": {"headgroup": 0.6571367795052931, "tails": 0.34346842611582806, "total": 0.44802454391231644, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_m.xtc"]], "TPR": [["POPC_m.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_M", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_m.cpt"]], "LOG": null, "TOP": [["POPC_m.top"]], "TRAJECTORY_SIZE": 267767848, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 710, "path": "fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/"}}, {"POPC": {"sn-1": 0.3173388942102483, "sn-2": 0.36283387828051594, "headgroup": 0.5815537830805559, "total": 0.4205755185237734}, "TotalQuality": {"headgroup": 0.5815537830805559, "tails": 0.3400863862453821, "total": 0.4205755185237734, "FFQuality": 1.5550000000000008}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_3200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "GRO": [["CHOL0_small.gro"]], "TRAJECTORY_SIZE": 31058232, "TRJLENGTH": 471000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 546, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/"}}, {"POPC": {"sn-1": 0.38874463155119227, "sn-2": 0.29067194202966384, "headgroup": 0.6151802485119714, "total": 0.43153227403094246}, "TotalQuality": {"headgroup": 0.6151802485119714, "tails": 0.3397082867904281, "total": 0.43153227403094246, "FFQuality": 0.8550000000000002}, "system": {"DOI": "10.5281/zenodo.30898", "SOFTWARE": "gromacs", "TRJ": [["0m_popc_amb_100_200ns.xtc"]], "TPR": [["run_200ns_gpu.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Girych Mykhailo; Ollila O. H. Samuli", "SYSTEM": "128POPC_5120SOL_298K", "SOFTWARE_VERSION": "5.0.3", "FF": "Lipid14 with Verlet scheme", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 1205630200, "TRJLENGTH": 100010.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 30, "path": "eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/"}}, {"POPC": {"sn-1": 0.3396737258905165, "sn-2": 0.33606884089431954, "headgroup": 0.6536421784502424, "total": 0.4431282484116928}, "TotalQuality": {"headgroup": 0.6536421784502424, "tails": 0.337871283392418, "total": 0.4431282484116928, "FFQuality": 1.4550000000000007}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_s.xtc"]], "TPR": [["POPC_s.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_S", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_s.cpt"]], "LOG": null, "TOP": [["POPC_s.top"]], "TRAJECTORY_SIZE": 66612348, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 678, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/"}}, {"POPC": {"sn-1": 0.25328978176934624, "sn-2": 0.4158128088715165, "headgroup": 0.17404554178734213, "total": 0.2810493774760683}, "TotalQuality": {"headgroup": 0.17404554178734213, "tails": 0.3345512953204314, "total": 0.2810493774760683, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.6656031", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "ChiuGromos_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCchiuGromos.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/ohs/NMRlipids/temp/", "PUBLICATION": "http://dx.doi.org/10.1021/jp807056c", "AUTHORS_CONTACT": "Ollila Samuli", "SYSTEM": "128POPC_3552SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Chiu Gromos", "FF_SOURCE": "http://dx.doi.org/10.1021/jp807056c", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "GRO": [["popcRUN2.gro"]], "TRAJECTORY_SIZE": 2078455608, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "29/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 422, "path": "ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/"}}, {"POPC": {"sn-1": 0.13387055180441257, "sn-2": 0.5268453111879294, "headgroup": 0.642008287411336, "total": 0.43424138346789265}, "TotalQuality": {"headgroup": 0.642008287411336, "tails": 0.330357931496171, "total": 0.43424138346789265, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.5734452", "SOFTWARE": "gromacs", "TRJ": [["popcRUN4.trr"]], "TPR": [["popcRUN4.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgaff.yaml", "COUNT": [63, 63]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3948}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "126POPC_3948SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc4.top"]], "TRAJECTORY_SIZE": 2221175832, "TRJLENGTH": 32210.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28728, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 602, "path": "752/7ec/7527ecdcca76b1db5593639e4e84069b65570f68/5fe5e17ca65737161140a6149290095af1f7056f/"}}, {"POPG": {"sn-1": 0.09804306431192422, "sn-2": 0.4812668001855044, "headgroup": 0.11602082640085662, "total": 0.23177689696609508}, "TotalQuality": {"headgroup": 0.11602082640085662, "tails": 0.2896549322487143, "total": 0.23177689696609508}, "system": {"DOI": "10.5281/zenodo.546133", "SOFTWARE": "gromacs", "TRJ": [["md50ns_chunk03.xtc"]], "TPR": [["md50ns_chunk02.tpr"]], "PREEQTIME": 200, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Favela-Rosales, Fernando", "SYSTEM": "288POPG_10664SOL_288SOD_298K", "SOFTWARE_VERSION": "5.0.4", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10664}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 288}}, "TRAJECTORY_SIZE": 642454772, "TRJLENGTH": 50020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 68856, "DATEOFRUNNING": "01/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {"10.5281/zenodo.4748647": "10.1021/jacs.1c05549/1", "unpublished/ferreiraPOPG": "unpublished/ferreiraPOPG/1"}}, "FORMFACTOR": {}}, "ID": 207, "path": "b56/b24/b56b24dc9838e1bfc337c1cc2f2880a82d5f7330/09d478c46cc9c5fe4f3d50ce4ca26d28e59fd099/"}}, {"POPC": {"sn-1": 0.32788269478669696, "sn-2": 0.2502291912416723, "headgroup": 0.5093404997167301, "total": 0.36248412858169976}, "TotalQuality": {"headgroup": 0.5093404997167301, "tails": 0.28905594301418464, "total": 0.36248412858169976, "FFQuality": 1.6220000000000012}, "system": {"AUTHORS_CONTACT": "Ollila O. H. Samuli and Miettinen, Markus", "FF_DATE": null, "SYSTEM": "72POPC_2242SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 16374, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2242, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 20005.0, "TRAJECTORY_SIZE": 1572777096, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["popc.top"]], "PREEQTIME": 10, "DOI": "10.5281/zenodo.13944", "DATEOFRUNNING": "01/10/2021", "TPR": [["popcRUN2.tpr"]], "TRJ": [["popcRUN2-3.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "WARNINGS": {"PBC": "z-jumps"}, "ID": 533, "path": "54b/650/54b6503812c7cd81137b04d302569bcd08aca03b/b56c1f05e72a73558cf1a7ac399a8420648399be/"}}, {"POPC": {"sn-1": 0.07122484359997218, "sn-2": 0.4332085565518668, "headgroup": 0.0704831057642904, "total": 0.19163883530537648}, "TotalQuality": {"headgroup": 0.0704831057642904, "tails": 0.2522167000759195, "total": 0.19163883530537648, "FFQuality": 1.3550000000000006}, "system": {"DOI": "10.5281/zenodo.5997385", "SOFTWARE": "gromacs", "TRJ": [["run_150-500ns.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 150, "TIMELEFTOUT": 250, "UNITEDATOM_DICT": {"POPC": "GROMOSCKP_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgromos-ckp.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "SYSTEM": "POPC_298", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": "Lipidbook", "FF_DATE": "February 2022", "CPT": [["run.cpt"]], "TOP": [["topol.top"]], "GRO": [["run.gro"]], "TRAJECTORY_SIZE": 13249485536, "TRJLENGTH": 350010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "08/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 202, "path": "e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/"}}, {"POPC": {"sn-1": 0.24341776874064247, "sn-2": 0.23465337167695463, "headgroup": 0.6569607038906903, "total": 0.37834394810276245}, "TotalQuality": {"headgroup": 0.6569607038906903, "tails": 0.23903557020879856, "total": 0.37834394810276245, "FFQuality": 1.322000000000001}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_0CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14066", "TRAJECTORY_SIZE": 902127456, "TPR": [["POPC_0CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 150700.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 612, "path": "edf/8a8/edf8a82ed02a87f84c14b740c90dfa718d3f7f8b/1048c4444299bb5adb360e7e17df2b616ab7a4fc/"}}, {"POPE": {"sn-1": 0.12493798795384692, "sn-2": 0.3522156361006782, "headgroup": 0.08503075007637345, "total": 0.18739479137696616}, "TotalQuality": {"headgroup": 0.08503075007637345, "tails": 0.23857681202726255, "total": 0.18739479137696616, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.4424292", "SOFTWARE": "gromacs", "TRJ": [["md_400_500.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "PE", "MAPPING": "mappingPOPElipid17.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "PE\u00d3N, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2020.1, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 25700881840, "TRJLENGTH": 100002.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 195, "path": "b58/0d1/b580d13983ed1b38cf975bc3f129c58bf05efd5a/244f4bc5e15f39de659fa2b13e30cd833084af44/"}}, {"POPC": {"sn-1": 0.6536095964776183, "sn-2": 0.5736841052641851, "headgroup": 0.5576700370915635, "total": 0.5949879129444556}, "CHOL": {"headgroup": NaN, "tail": 0.260704174715806, "total": 0.260704174715806}, "TotalQuality": {"headgroup": 0.13941750927289087, "tails": 0.2185877563966769, "total": 0.2139230219150654, "FFQuality": 3.2858}, "system": {"DOI": "10.5281/zenodo.3871006", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [36, 28]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "64POPC_64CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 185886736, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 25216, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 85, "path": "814/7cf/8147cf489ede30f8e44247cb5f5b2b3a72649d88/1cb6538530c40abb28ad1480cb53f8faca939de8/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23698818505644462, "total": 0.23698818505644462}, "POPC": {"sn-1": 0.725695967285622, "sn-2": 0.5206531407410252, "headgroup": 0.7377376604873381, "total": 0.6613622561713285}, "TotalQuality": {"headgroup": 0.18443441512183453, "tails": 0.21504068476744204, "total": 0.22458761030694327, "FFQuality": 3.1857999999999995}, "system": {"DOI": "10.5281/zenodo.4349753", "SOFTWARE": "gromacs", "TRJ": [["50cholcent.xtc"]], "TPR": [["50chol.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["topol.top"]], "COMPOSITION": {"CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [61, 61]}, "POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [61, 61]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 9760}}, "TRAJECTORY_SIZE": 24136677744, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 54656, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "ID": 250, "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/"}}, {"POPS": {"sn-1": 0.16389999689929194, "sn-2": 0.2618907924811153, "headgroup": 0.11253787152400115, "total": 0.17944288696813615}, "TotalQuality": {"headgroup": 0.11253787152400115, "tails": 0.21289539469020363, "total": 0.17944288696813615, "FFQuality": 0.2999999999999975}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221912104, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v1.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v1_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 529, "path": "ce5/80e/ce580ea7b4e991122666ed4fc3c779e3783cbc95/e2c64d1a46b3571951cce2c90ab7302a8f300a9b/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23551560792811294, "total": 0.23551560792811294}, "POPC": {"sn-1": 0.5978451670045603, "sn-2": 0.4938144920624426, "headgroup": 0.7060876308661784, "total": 0.5992490966443937}, "TotalQuality": {"headgroup": 0.1765219077165446, "tails": 0.19533635936540358, "total": 0.20869117614312666, "FFQuality": 3.3857999999999997}, "system": {"AUTHORS_CONTACT": "Fernando Favela", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:CHOL(1:1)_T298K", "TEMPERATURE": 298.0, "DATEOFRUNNING": "04/10/2021", "NUMBER_OF_ATOMS": 114250, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [128, 128], "MAPPING": "mappingCHOLESTEROLslipid.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20334, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100100.0, "SOFTWARE_VERSION": "4.6.3", "FF": "slipids", "SOFTWARE": "gromacs", "PREEQTIME": 70, "DOI": "10.5281/zenodo.159434", "TRAJECTORY_SIZE": 425433616, "TPR": [["popc50_T298_every100ps.tpr"]], "TRJ": [["popc50_T298_every100ps.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 82, "path": "8cb/989/8cb989e1813b93d1144d731ffbbc04a5cfcfb6a6/2db4e1d512355edd21cedbc0d28a45659dd6faa9/"}}, {"DMPC": {"sn-1": 0.1773388818949227, "sn-2": 0.20754079299896497, "headgroup": 0.5994532878190483, "total": 0.3281109875709786}, "TotalQuality": {"headgroup": 0.5994532878190483, "tails": 0.19243983744694382, "total": 0.3281109875709786}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-rfz.trr"]], "TPR": [["dmpc-md313-rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-rfz.cpt"]], "LOG": [["DMPC-md313-rfz.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 24375430296, "TRJLENGTH": 591970.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "12/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 788, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.2530816138805501, "total": 0.2530816138805501}, "POPC": {"sn-1": 0.41650706821480676, "sn-2": 0.5650036809614533, "headgroup": 0.6160256399983612, "total": 0.5325121297248737}, "TotalQuality": {"headgroup": 0.1540064099995903, "tails": 0.18595924711717005, "total": 0.19639843590135597, "FFQuality": 2.9857999999999993}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC50%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30128, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [40, 40], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [40, 40], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4496, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_50CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14068", "TRAJECTORY_SIZE": 1111756544, "TPR": [["POPC_50CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 9, "path": "16a/a70/16aa70c118dbfdbb7bd8e0462575e2776e0dec9a/ba8633f6385dbf4c344b8a7580603620b0d52603/"}}, {"POPS": {"sn-1": 0.028117999368823664, "sn-2": 0.34316309803384876, "headgroup": 0.13639764889169784, "total": 0.1692262487647901}, "TotalQuality": {"headgroup": 0.13639764889169784, "tails": 0.1856405487013362, "total": 0.1692262487647901, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1487906", "SOFTWARE": "gromacs", "TRJ": [["lipid17_ff99-ions_298K.xtc"]], "TPR": [["lipid17_ff99-ions_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and ff99 ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["lipid17_ff99-ions_298K.cpt"]], "LOG": null, "TOP": [["lipid17_ff99-ions_298K.top"]], "GRO": [["lipid17_ff99-ions_298K.gro"]], "TRAJECTORY_SIZE": 3652448252, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "10/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 521, "path": "12a/1ec/12a1ecac877f46809c4377d1e8fb72977396ad94/6149c1c887124543c661efab6619943bf59e7de5/"}}, {"DMPC": {"sn-1": 0.1873727711959831, "sn-2": 0.17455906743805252, "headgroup": 0.6239817916603583, "total": 0.328637876764798}, "TotalQuality": {"headgroup": 0.6239817916603583, "tails": 0.18096591931701783, "total": 0.328637876764798}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-pme.trr"]], "TPR": [["dmpc-md313-pme.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,pme)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-pme.cpt"]], "LOG": [["DMPC-md313-pme.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 22175353872, "TRJLENGTH": 538540.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 789, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/"}}, {"POPS": {"sn-1": 0.09987538327706348, "sn-2": 0.2435631663068184, "headgroup": 0.1444460850046401, "total": 0.16262821152950732}, "TotalQuality": {"headgroup": 0.1444460850046401, "tails": 0.17171927479194093, "total": 0.16262821152950732, "FFQuality": 0.3999999999999976}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221910896, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v2.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v2_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 338, "path": "02b/984/02b98418d9965749ac943ecae9627cfdd1dfbdcd/7339faa76da6c93cfee03e59f399e2eed1628b53/"}}, {"SM16": {"sn-1": 0.34122348267956315, "sn-2": NaN, "headgroup": NaN, "total": 0.34122348267956315}, "TotalQuality": {"headgroup": 0, "tails": 0.17061174133978158, "total": 0.34122348267956315, "FFQuality": 1.9999999999999962}, "system": {"DOI": "10.5281/zenodo.8338253", "SOFTWARE": "NAMD", "TRJ": [["traj_center.dcd"]], "PDB": [["struct.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 328.15, "COMPOSITION": {"SM16": {"NAME": "PSM", "MAPPING": "mappingSM16charmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": "Doktorova et al. 2020 J. Phys. Chem. B. article (DOI 10.1021/acs.jpcb.0c03389)", "AUTHORS_CONTACT": "Milka Doktorova", "SYSTEM": "PSM NAMD", "SOFTWARE_VERSION": null, "FF": "Charmm36", "FF_SOURCE": null, "FF_DATE": null, "TOP": null, "TRAJECTORY_SIZE": 3694041396, "TRJLENGTH": 287.16934554, "NUMBER_OF_ATOMS": 52400, "DATEOFRUNNING": "13/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 765, "EXPERIMENT": {"ORDERPARAMETER": {"SM16": {"10.1021/acs.jpcb.0c03389": "10.1021/acs.jpcb.0c03389/3"}}, "FORMFACTOR": "10.1021/acs.jpcb.0c03389/2"}, "path": "68d/39e/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/"}}, {"POPE": {"sn-1": 0.09741583406380304, "sn-2": 0.23393477213993907, "headgroup": 0.20586607891700182, "total": 0.1790722283735813}, "TotalQuality": {"headgroup": 0.20586607891700182, "tails": 0.16567530310187106, "total": 0.1790722283735813, "FFQuality": 3.799999999999998}, "system": {"DOI": "10.5281/zenodo.7602924", "SOFTWARE": "openMM", "TRJ": [["traj.xtc"]], "PDB": [["last_frameT303K.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_310K", "SOFTWARE_VERSION": null, "FF": "AMOEBA", "FF_SOURCE": "original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2130422484, "TRJLENGTH": 329670.0, "NUMBER_OF_ATOMS": 17640, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 730, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "b58/f0c/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/"}}, {"POPC": {"sn-1": 0.4716551821625286, "sn-2": 0.4534631047725633, "headgroup": 0.6141734066246132, "total": 0.5130972311865684}, "CHOL": {"headgroup": NaN, "tail": 0.19925414692865337, "total": 0.19925414692865337}, "TotalQuality": {"headgroup": 0.1535433516561533, "tails": 0.16545332259904982, "total": 0.17808784452880544, "FFQuality": 3.5858}, "system": {"DOI": "10.5281/zenodo.163345", "SOFTWARE": "openMM", "TRJ": [["step8_1.dcd"]], "PDB": [["step5_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [40, 40]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [40, 40]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 7200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "80POPC_80CHOL_7200SOL_303K", "SOFTWARE_VERSION": "v7", "FF": "CHARMM36", "FF_SOURCE": "starting structure from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/)", "FF_DATE": null, "CHK": [["step8_1.chk"]], "TOP": [["step5_charmm2omm.psf"]], "CRD": [["step5_charmm2omm.crd"]], "TRAJECTORY_SIZE": 4589600276, "TRJLENGTH": 100000.00029814057, "NUMBER_OF_ATOMS": 38240, "DATEOFRUNNING": "05/07/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 451, "path": "051/412/051412bed812cc77b3a749ee330cd740ab78eeef/051412bed812cc77b3a749ee330cd740ab78eeef/"}}, {"POPE": {"sn-1": 0.19055807920748685, "sn-2": 0.11832762516093763, "headgroup": 0.3723912361232323, "total": 0.22709231349721892}, "TotalQuality": {"headgroup": 0.3723912361232323, "tails": 0.15444285218421225, "total": 0.22709231349721892, "FFQuality": 2.0000000000000018}, "system": {"DOI": "10.5281/zenodo.8435138", "TRJ": [["SMALLG_pope-md313rfz-20ps.trr"]], "TPR": [["pope-md313rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5760}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "POPE(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["SMALLG_pope-md313rfz.cpt"]], "LOG": [["SMALLG_pope-md313rfz.log"]], "TOP": [["POPE.top"]], "TRAJECTORY_SIZE": 21689266080, "TRJLENGTH": 512240.0, "NUMBER_OF_ATOMS": 35280, "DATEOFRUNNING": "17/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 790, "path": "aef/442/aef4429d5c23dd3d6aea0683a552c7d8cbc787df/03c4667949377aca6116c541ee3a7a26c367d8eb/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.19973581633058854, "total": 0.19973581633058854}, "POPC": {"sn-1": 0.4432300175236248, "sn-2": 0.3920131649218657, "headgroup": 0.6422054908213944, "total": 0.4924828910889616}, "TotalQuality": {"headgroup": 0.1605513727053486, "tails": 0.15433935188833345, "total": 0.17305467685488754, "FFQuality": 3.6858000000000004}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 54656, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [61, 61], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 16879084688, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc50chol.tpr"]], "TRJ": [["popc50chol.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 13, "path": "436/81a/43681aac9491f23ea55f7cdf39b5df580f8e0279/c89a204992c50aa5c464e5ef5b4981c3b24fbe13/"}}, {"POPS": {"sn-1": 0.10949377248214291, "sn-2": 0.1388224977625784, "headgroup": 0.262116276747413, "total": 0.1701441823307114}, "TotalQuality": {"headgroup": 0.262116276747413, "tails": 0.12415813512236065, "total": 0.1701441823307114, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 164967492, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 263, "path": "3f8/a6e/3f8a6eeb44aaeaff5c00d157ed0938d2e0d94048/48f5c2a60215696e2234f1a33488b1215e32e2cc/"}}, {"POPC": {"sn-1": 0.1756466294371818, "sn-2": 0.37789399175205995, "headgroup": 0.6470851384243459, "total": 0.40020858653786257}, "TotalQuality": {"headgroup": 0.27867631449720365, "tails": 0.11919502634006622, "total": 0.1723554557257787, "FFQuality": 1.4290000000000025}, "system": {"DOI": "10.5281/zenodo.3871004", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [49, 35]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "84POPC_44CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 194760568, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 26416, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 421, "path": "d56/af7/d56af76f2bc3c77ecb6b255dd1e6e4a304621a22/98cde4f05842054793d2430b174329e176982042/"}}, {"POPE": {"sn-1": 0.14102640501680838, "sn-2": 0.07061046879003945, "headgroup": 0.529731082390685, "total": 0.24712265206584427}, "TotalQuality": {"headgroup": 0.529731082390685, "tails": 0.10581843690342391, "total": 0.24712265206584427, "FFQuality": 1.6999999999999988}, "system": {"AUTHORS_CONTACT": "ANTONIO PEON", "FF_DATE": null, "SYSTEM": "500POPE_25000SOL_310K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 310.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 137500, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"SOL": {"NAME": "SOL", "COUNT": 25000, "MAPPING": "mappingTIP3Pwater.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [250, 250], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100010.0, "TRAJECTORY_SIZE": 5088535084, "SOFTWARE_VERSION": 2018.3, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 400, "DOI": "10.5281/zenodo.3237461", "DATEOFRUNNING": "04/10/2021", "TPR": [["md_0.tpr"]], "TRJ": [["total_4_500.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 67, "path": "b7a/4c6/b7a4c62a0f6112eb07c99e3fe912bd5e55e1dca2/5e824ebda9f3c3341685c5aa5a3ff3ad7ead34f5/"}}, {"POPC": {"sn-1": 0.16841229052615952, "sn-2": 0.23727839387497643, "headgroup": 0.0667080378266546, "total": 0.15746624074259685}, "CHOL": {"headgroup": NaN, "tail": 0.1705058193671692, "total": 0.1705058193671692}, "TotalQuality": {"headgroup": 0.01667700945666365, "tails": 0.0933377903919343, "total": 0.08199301502744151, "FFQuality": 1.285799999999998}, "system": {"DOI": "10.5281/zenodo.4643862", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10314}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "64CHOL_64POPC_10314SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "TRAJECTORY_SIZE": 4336587144, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 36126, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "ID": 299, "path": "f62/739/f627391cd6cddf82078a7a12c4cd22767535b6fe/d9c93bb0ae93ede37c230593a348691012519efc/"}}, {"POPC": {"sn-1": 0.26540403605200147, "sn-2": 0.11675622323781035, "headgroup": 0.0647363069749163, "total": 0.14896552208824268}, "CHOL": {"headgroup": NaN, "tail": 0.17393219317717298, "total": 0.17393219317717298}, "TotalQuality": {"headgroup": 0.016184076743729073, "tails": 0.09125308070551971, "total": 0.08072442881635392, "FFQuality": 1.185799999999998}, "system": {"DOI": "10.5281/zenodo.4537794", "SOFTWARE": "gromacs", "TRJ": [["prod.xtc"]], "TPR": [["prod.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_POPC", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 20480}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "256POPC_256CHOL_20480SOL_303K_Berger", "SOFTWARE_VERSION": "Gpu-version 2020.1", "FF": "Berger", "FF_SOURCE": "https://zenodo.org/record/13285", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 36993890772, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 82176, "DATEOFRUNNING": "17/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 59, "path": "47b/bc6/47bbc6850bfeb294257b895017d8121a3db43510/1f6f2676b102f0c972acc567b952f3189582cdab/"}}, {"POPS": {"sn-1": 0.06913956248435528, "sn-2": 0.10447266932006419, "headgroup": 0.22475135745320085, "total": 0.13278786308587345}, "TotalQuality": {"headgroup": 0.22475135745320085, "tails": 0.08680611590220974, "total": 0.13278786308587345, "FFQuality": 1.1999999999999984}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 164953508, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 367, "path": "1e2/cdc/1e2cdc704d134725e6123404faccf98a7019ff0a/48fd79496a57492cc2d7b7346e3160cae424e7b4/"}}, {"POPC": {"sn-1": 0.35823602551199873, "sn-2": 0.6662728851425807, "headgroup": 0.5371480674794724, "total": 0.5205523260446839}, "TotalQuality": {"headgroup": 0.08865041348049887, "tails": 0.08454199506866401, "total": 0.08591146787260896}, "system": {"DOI": "10.5281/zenodo.3871008", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [22, 30]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [38, 38]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "52POPC_76CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 180462252, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 24496, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 490, "path": "0e9/f5e/0e9f5e64ad7244273eb2f544966ba7dd606fbbb1/2578273ee378997849b0bec8b8b3414797cdce73/"}}, {"POPS": {"sn-1": 0.07395889460496466, "sn-2": 0.07603625842040004, "headgroup": 0.1901771941469178, "total": 0.11339078239076084}, "TotalQuality": {"headgroup": 0.1901771941469178, "tails": 0.07499757651268235, "total": 0.11339078239076084, "FFQuality": 1.799999999999996}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221997532, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 292, "path": "310/972/310972e588b9d3b8bb3049c5a4ee1977889c6559/a4d8e0ad017d67cfb566b576d573778c671c4cba/"}}, {"POPC": {"sn-1": 0.0834586179574383, "sn-2": 0.2553781859929133, "headgroup": 0.09779415311778555, "total": 0.14554365235604572}, "TotalQuality": {"headgroup": 0.04211642727045257, "tails": 0.07296241725688722, "total": 0.06268042059474234, "FFQuality": 0.3290000000000015}, "system": {"DOI": "10.5281/zenodo.4643985", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol4.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [42, 42]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6794}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "44CHOL_84POPC_6794SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3124344744, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 26026, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/4"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/7"}, "ID": 206, "path": "b04/7ff/b047ffe7ca543800f5d13bc850bbb66924b7231b/76a77f734fea9fcca1189a8c5b4533a68d73ead5/"}}, {"POPS": {"sn-1": 0.08354137554794926, "sn-2": 0.05691879776264358, "headgroup": 0.16586168603605084, "total": 0.10210728644888123}, "TotalQuality": {"headgroup": 0.16586168603605084, "tails": 0.07023008665529643, "total": 0.10210728644888123, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221942672, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 26, "path": "371/d53/371d534a1bb41fd81e137717e473e6916c9bbf70/7c24007a3d9cbe605a31999850e929ebfaf530f7/"}}, {"POPS": {"sn-1": 0.05666022502601603, "sn-2": 0.08125340425145425, "headgroup": 0.26179165121537296, "total": 0.13323509349761442}, "TotalQuality": {"headgroup": 0.26179165121537296, "tails": 0.06895681463873514, "total": 0.13323509349761442, "FFQuality": 1.6999999999999988}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221970700, "TPR": [["for-md-CHARMM36_POPS_298K_v2.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 5, "path": "1b2/6e6/1b26e6c750b4f39c37770422cd4d3c40240cf111/995bc873b811ca09c916b47784fa33bb9d793732/"}}, {"POPS": {"sn-1": 0.01376749925468692, "sn-2": 0.06400484466847896, "headgroup": 0.17704439372249758, "total": 0.0849389125485545}, "TotalQuality": {"headgroup": 0.17704439372249758, "tails": 0.038886171961582935, "total": 0.0849389125485545, "FFQuality": 2.1999999999999993}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221984508, "TPR": [["for-md-CHARMM36_POPS_298K_v1.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 106, "path": "f40/bb6/f40bb6ab5d44402be07059e8df74b5a8200f031e/6774168dfec0a5a7377c8a46341eba603f320cf7/"}}, {"POPS": {"sn-1": 0.018574918490646623, "sn-2": 0.03697969169200126, "headgroup": 0.10782837364171133, "total": 0.054460994608119734}, "TotalQuality": {"headgroup": 0.10782837364171133, "tails": 0.02777730509132394, "total": 0.054460994608119734, "FFQuality": 2.2999999999999963}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153497768, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "05/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 480, "path": "7e2/66a/7e266a6989c04c46a79a2f444b521c595053c4e1/7de7367161b8ffa3b3388f6b5f61825aacf8a360/"}}, {"POPS": {"sn-1": 0.010494472721375936, "sn-2": 0.043977112526548276, "headgroup": 0.1288402081536135, "total": 0.0611039311338459}, "TotalQuality": {"headgroup": 0.1288402081536135, "tails": 0.027235792623962106, "total": 0.0611039311338459, "FFQuality": 2.3999999999999995}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/disk1/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153482344, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "04/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 502, "path": "2b1/62c/2b162c80ec2f03952098021beb74ba2cdd3d16c2/d499d1361ef77c3d931995eefdc3d2dbec565ef0/"}}, {"POPC": {"sn-1": 0.12420479742571706, "sn-2": 0.181269527842239, "headgroup": 0.0797682375753802, "total": 0.12841418761444542}, "TotalQuality": {"headgroup": 0.012171667110501128, "tails": 0.023305841466366273, "total": 0.01959445001441123}, "system": {"DOI": "10.5281/zenodo.4644028", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [25, 25]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [39, 39]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5782}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "78CHOL_50POPC_5782SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 2666093112, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22208, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/6"}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 15, "path": "9a1/605/9a16054f3de88c6236c869a48b7ba22a4560c031/1ee911c0a7597ddccc6a2f88e6de0103731df881/"}}, {"POPS": {"sn-1": 0.005095041411063241, "sn-2": 0.04107933019433745, "headgroup": 0.0799494710858851, "total": 0.042041280897095266}, "TotalQuality": {"headgroup": 0.0799494710858851, "tails": 0.023087185802700347, "total": 0.042041280897095266, "FFQuality": 2.099999999999999}, "system": {"DOI": "10.5281/zenodo.1487761", "SOFTWARE": "gromacs", "TRJ": [["lipid17_pure-POPS_298K.xtc"]], "TPR": [["lipid17_pure-POPS_298K.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and Dang ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["lipid17_pure-POPS_298K.top"]], "GRO": [["lipid17_pure-POPS_298K.gro"]], "TRAJECTORY_SIZE": 3652498440, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 483, "path": "611/eb1/611eb1451b3406f9a07395e74c89a779da77dd0e/7dacf9299757643c2ab76db9536d80031346829f/"}}] \ No newline at end of file diff --git a/Data/Ranking/SYSTEM_total_Ranking.json b/Data/Ranking/SYSTEM_total_Ranking.json index ac0ce8715..bc86cc9e7 100644 --- a/Data/Ranking/SYSTEM_total_Ranking.json +++ b/Data/Ranking/SYSTEM_total_Ranking.json @@ -1 +1 @@ -[{"POPC": {"sn-1": 0.8708787941889814, "sn-2": 0.8472099470688109, "headgroup": 0.7625295260600282, "total": 0.8268727557726069}, "TotalQuality": {"headgroup": 0.7625295260600282, "tails": 0.8590443706288962, "total": 0.8268727557726069, "FFQuality": 0.15499999999999958}, "system": {"DOI": "10.5281/zenodo.6582985", "SOFTWARE": "gromacs", "TRJ": [["popchydr44_0-500ns.xtc"]], "TPR": [["analyze.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPC-OPLS3e.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 8859}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8859SOL_300K_run_with_demond_convert_gromacs", "SOFTWARE_VERSION": null, "FF": "OPLS3e", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["desmond_md_popc200lip500ns.cpt"]], "LOG": null, "TOP": [["desmond_md_popc200lip500ns-in_converted.top"]], "GRO": [["desmond_md_popc200lip500ns-in_converted.gro"]], "TRAJECTORY_SIZE": 9968773016, "TRJLENGTH": 4998.7000744864345, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53377, "DATEOFRUNNING": "29/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "WARNINGS": {"TIMESTEP": "incorrect"}, "ID": 1, "path": "692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/1f0e4272f1802217f3e07b5599a6011f2b7ddac7/"}}, {"POPC": {"sn-1": 0.8636132698448061, "sn-2": 0.8232205649532889, "headgroup": 0.6502645539684827, "total": 0.7790327962555259}, "TotalQuality": {"headgroup": 0.6502645539684827, "tails": 0.8434169173990476, "total": 0.7790327962555259, "FFQuality": 0.07800000000000029}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": "pre-2020", "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4880, "MAPPING": "mappingTIP3PwaterSlipids.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 13623499200, "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4352287", "DATEOFRUNNING": "12/10/2021", "TPR": [["purepopc.tpr"]], "TRJ": [["purepopccent.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 376, "path": "39b/eb6/39beb6ec9a40f78b9aaad0188ea679cdeeb83078/951177f7e152b408149e2ec4e16d660bccc94563/"}}, {"POPC": {"sn-1": 0.8418962526455982, "sn-2": 0.8230807898773321, "headgroup": 0.6097006097960284, "total": 0.7582258841063196}, "TotalQuality": {"headgroup": 0.6097006097960284, "tails": 0.8324885212614652, "total": 0.7582258841063196, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.166034", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "??", "FF_DATE": "??", "TRJ": [["popc00_T298_every100ps.xtc"]], "TPR": [["popc00_T298_every100ps.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 70, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [256, 256]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 23943}}, "TRAJECTORY_SIZE": 527345968, "TRJLENGTH": 100100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 140437, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 617, "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/"}}, {"POPC": {"sn-1": 0.6985135149524785, "sn-2": 0.9175487578630038, "headgroup": 0.5812157968264929, "total": 0.7324260232139918}, "TotalQuality": {"headgroup": 0.5812157968264929, "tails": 0.8080311364077412, "total": 0.7324260232139918, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1095749956, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 696, "path": "a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/"}}, {"POPC": {"sn-1": 0.7008733814974387, "sn-2": 0.7550935357323754, "headgroup": 0.6958757385395111, "total": 0.7172808852564417}, "TotalQuality": {"headgroup": 0.6958757385395111, "tails": 0.727983458614907, "total": 0.7172808852564417, "FFQuality": 0.6450000000000011}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1096646056, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 658, "path": "7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/"}}, {"POPC": {"sn-1": 0.6967258578925505, "sn-2": 0.7554443946521349, "headgroup": 0.6313973875537857, "total": 0.6945225466994903}, "TotalQuality": {"headgroup": 0.6313973875537857, "tails": 0.7260851262723427, "total": 0.6945225466994903, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.3741793", "SOFTWARE": "gromacs", "TRJ": [["md_OK_100.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Milan Rodriguez, Paula; Fuchs, Patrick F.J.", "SYSTEM": "128POPC_5120SOL_300K", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI, the initial PDB file was modified to match MacRog nomenclature and atom order", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 594600152, "TRJLENGTH": 500100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 457, "path": "63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/"}}, {"POPC": {"sn-1": 0.6284562312631343, "sn-2": 0.8943727202817567, "headgroup": 0.5436974716429909, "total": 0.6888421410626272}, "TotalQuality": {"headgroup": 0.5436974716429909, "tails": 0.7614144757724455, "total": 0.6888421410626272, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270649488, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 708, "path": "8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/"}}, {"POPC": {"sn-1": 0.6825134754314172, "sn-2": 0.8560324666778583, "headgroup": 0.5147348566402931, "total": 0.6844269329165229}, "TotalQuality": {"headgroup": 0.5147348566402931, "tails": 0.7692729710546378, "total": 0.6844269329165229, "FFQuality": 0.22199999999999998}, "system": {"AUTHORS_CONTACT": "Fredrik Grote (fredrik.grote@mmk.su.se), Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)", "FF_DATE": "?/?/2020", "SYSTEM": "POPC bilayer 303 K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "F. Grote and A. P. Lyubartsev, J. Phys. Chem. B 2020, 124, 8784-8793", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/Downloads.html", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 100, "CPT": null, "TRJLENGTH": 268390.0, "TRAJECTORY_SIZE": 3245715512, "SOFTWARE_VERSION": "GROMACS 2019", "FF": "Slipids2020", "TOP": [["mix.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4683633", "DATEOFRUNNING": "01/10/2021", "TPR": [["topol.tpr"]], "TRJ": [["md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 591, "path": "f58/356/f583561f9fdda76cba873d4a49d39f59818a0767/bde7de03e1e058c7b591ba99895bb94bfbe8a636/"}}, {"POPC": {"sn-1": 0.6515767521154648, "sn-2": 0.7299212955361012, "headgroup": 0.6712846859949648, "total": 0.6842609112155102}, "TotalQuality": {"headgroup": 0.6712846859949648, "tails": 0.690749023825783, "total": 0.6842609112155102, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270803004, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 675, "path": "1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/"}}, {"POPC": {"sn-1": 0.7024336937524341, "sn-2": 0.7252897220046648, "headgroup": 0.6199334825068373, "total": 0.682552299421312}, "TotalQuality": {"headgroup": 0.6199334825068373, "tails": 0.7138617078785494, "total": 0.682552299421312, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67109644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 674, "path": "e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/"}}, {"POPC": {"sn-1": 0.5370672942742803, "sn-2": 0.6898582199448001, "headgroup": 0.6989747799191783, "total": 0.6419667647127529}, "TotalQuality": {"headgroup": 0.6989747799191783, "tails": 0.6134627571095402, "total": 0.6419667647127529, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218044, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 462, "path": "417/57f/41757fcae2788b4acce2e9b601bfa7c768e8e7b0/fbeaaf46fef02433daa4c430bec6db90de985429/"}}, {"POPC": {"sn-1": 0.549503376601991, "sn-2": 0.829393543150745, "headgroup": 0.5376613012425476, "total": 0.6388527403317612}, "TotalQuality": {"headgroup": 0.5376613012425476, "tails": 0.6894484598763679, "total": 0.6388527403317612, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67093756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 664, "path": "3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/"}}, {"POPC": {"sn-1": 0.7810785112762797, "sn-2": 0.5762460559018193, "headgroup": 0.5172818790208845, "total": 0.6248688153996612}, "TotalQuality": {"headgroup": 0.5172818790208845, "tails": 0.6786622835890495, "total": 0.6248688153996612, "FFQuality": 0.42200000000000015}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc1ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2215779748, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 748, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/"}}, {"POPC": {"sn-1": 0.5060580861623903, "sn-2": 0.6641376709851813, "headgroup": 0.6798503745972617, "total": 0.6166820439149444}, "TotalQuality": {"headgroup": 0.6798503745972617, "tails": 0.5850978785737858, "total": 0.6166820439149444, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218516, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 554, "path": "764/ddd/764dddf7870cc2563bdb74f5b2812b1004ecb63b/bdd86df237be0af314ed4de8ddeb90252d3636af/"}}, {"POPC": {"sn-1": 0.525441005507562, "sn-2": 0.6399471560751602, "headgroup": 0.6823386067652367, "total": 0.615908922782653}, "TotalQuality": {"headgroup": 0.6823386067652367, "tails": 0.5826940807913611, "total": 0.615908922782653, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207248740, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 361, "path": "6d5/131/6d5131733214a5cdb69b1fa19d5e18a4b6694320/fac5ed76c777849ada7cde50ca64a6e06f0af9bc/"}}, {"POPC": {"sn-1": 0.4793111643973855, "sn-2": 0.7218268071864143, "headgroup": 0.6418149808803848, "total": 0.6143176508213949}, "TotalQuality": {"headgroup": 0.6418149808803848, "tails": 0.6005689857918999, "total": 0.6143176508213949, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.13498", "SOFTWARE": "gromacs", "TRJ": [["50WperL_40ns.xtc"]], "TPR": [["50.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 14400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "288POPC_14400SOL_298K", "SOFTWARE_VERSION": "4.5.5", "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 1204937780, "TRJLENGTH": 40010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 81792, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 63, "path": "6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/"}}, {"POPC": {"sn-1": 0.4823450803434129, "sn-2": 0.6733127928381457, "headgroup": 0.6831924556324407, "total": 0.6129501096046664}, "TotalQuality": {"headgroup": 0.6831924556324407, "tails": 0.5778289365907793, "total": 0.6129501096046664, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207232304, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 98, "path": "74f/eeb/74feeb08b7b5b2dcf54639ef1c51b9d2c4731c81/17067c369e136d719304061da5b010059645e3bf/"}}, {"POPC": {"sn-1": 0.5092221294614236, "sn-2": 0.6500751596813316, "headgroup": 0.6693622786733372, "total": 0.6095531892720308}, "TotalQuality": {"headgroup": 0.6693622786733372, "tails": 0.5796486445713775, "total": 0.6095531892720308, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091851556, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 224, "path": "256/b0c/256b0c2225ce6947b66b5a32c878ab4a46eb4e1a/ac93914e3714a2bb315ba4bf75c9b4b3f9db6607/"}}, {"POPC": {"sn-1": 0.7435965397878104, "sn-2": 0.4175893184737945, "headgroup": 0.6489617047015016, "total": 0.6033825209877022}, "TotalQuality": {"headgroup": 0.6489617047015016, "tails": 0.5805929291308024, "total": 0.6033825209877022, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2022717280, "TRJLENGTH": 300020.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 573, "path": "995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/"}}, {"POPC": {"sn-1": 0.4669312035575053, "sn-2": 0.6519015813231679, "headgroup": 0.686139144130617, "total": 0.6016573096704301}, "TotalQuality": {"headgroup": 0.686139144130617, "tails": 0.5594163924403366, "total": 0.6016573096704301, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091855732, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 281, "path": "225/02e/22502e7ac9fc0c6b000bbaf11c853b15aea4da61/71e868c8cfd294df5b3678d9ce7401621825d218/"}}, {"POPC": {"sn-1": 0.6008235148072287, "sn-2": 0.5733148488483952, "headgroup": 0.6289550445672022, "total": 0.6010311360742754}, "TotalQuality": {"headgroup": 0.6289550445672022, "tails": 0.587069181827812, "total": 0.6010311360742754, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc3ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217463352, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 752, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/"}}, {"POPC": {"sn-1": 0.774359261923151, "sn-2": 0.5506089043437138, "headgroup": 0.47059544041797063, "total": 0.5985212022282785}, "TotalQuality": {"headgroup": 0.47059544041797063, "tails": 0.6624840831334324, "total": 0.5985212022282785, "FFQuality": 0.14500000000000068}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 65954432, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 715, "path": "565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/"}}, {"POPC": {"sn-1": 0.7261071037843635, "sn-2": 0.4482255644523896, "headgroup": 0.5907176459190115, "total": 0.5883501047185883}, "TotalQuality": {"headgroup": 0.5907176459190115, "tails": 0.5871663341183766, "total": 0.5883501047185883, "FFQuality": 1.755000000000001}, "system": {"DOI": "10.5281/zenodo.8299506", "SOFTWARE": "gromacs", "TRJ": [["PurePOPC_md.xtc"]], "TPR": [["PurePOPC_md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Frankel, Patrick", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 4708052932, "TRJLENGTH": 200005.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "01/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 761, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/"}}, {"POPC": {"sn-1": 0.6679042147478569, "sn-2": 0.4890189915313359, "headgroup": 0.5948170708760725, "total": 0.5839134257184218}, "TotalQuality": {"headgroup": 0.5948170708760725, "tails": 0.5784616031395964, "total": 0.5839134257184218, "FFQuality": 2.0550000000000015}, "system": {"DOI": "10.5281/zenodo.8411425", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Patrick Frankel", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 2354061808, "TRJLENGTH": 200010.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 792, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/"}}, {"POPC": {"sn-1": 0.860935606421904, "sn-2": 0.5543768698710054, "headgroup": 0.5765675618815195, "total": 0.6639600127248096}, "TotalQuality": {"headgroup": 0.5067488336849292, "tails": 0.6219634905584075, "total": 0.5835586049339148, "FFQuality": 0.6452499999999972}, "system": {"DOI": "10.5281/zenodo.3870998", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [73, 47]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "120POPC_8CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 211099824, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28576, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 566, "path": "c85/989/c859898a52a7f5008ecdaa6543f04b293ed846be/1c422966f33deaa912c3b8cc38f39115b4e0e3a4/"}}, {"DOPC": {"sn-1": 0.6013740565327815, "sn-2": 0.5439166398708464, "headgroup": 0.5987732460242374, "total": 0.5813546474759551}, "TotalQuality": {"headgroup": 0.5987732460242374, "tails": 0.5726453482018139, "total": 0.5813546474759551}, "system": {"DOI": "10.5281/zenodo.7604681", "SOFTWARE": "openMM", "TRJ": [["unwrapped_all_fixed_dt.xtc"]], "PDB": [["last_frame.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"DOPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "DOPC_nosalt_at_303K_with_AMOEBA", "SOFTWARE_VERSION": "v7.5.1", "FF": "AMOEBA", "FF_SOURCE": "OpenMM version https://github.com/Inniag/openmm-scripts-amoeba used in publication https://doi.org/10.1021/jacs.0c02394, original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "TRAJECTORY_SIZE": 1373734948, "TRJLENGTH": 201600.0, "NUMBER_OF_ATOMS": 18576, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DOPC": {"unpublished/ferreiraDOPC": "unpublished/ferreiraDOPC/1"}}, "FORMFACTOR": {}}, "ID": 742, "path": "ce7/224/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/"}}, {"POPC": {"sn-1": 0.7348769072139508, "sn-2": 0.4703834463675513, "headgroup": 0.5313042654587101, "total": 0.5788548730134041}, "TotalQuality": {"headgroup": 0.5313042654587101, "tails": 0.602630176790751, "total": 0.5788548730134041, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 267549644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 657, "path": "7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/"}}, {"POPC": {"sn-1": 0.878720484990951, "sn-2": 0.8421509752170488, "headgroup": 0.009316585188385029, "total": 0.5767293484654616}, "TotalQuality": {"headgroup": 0.009316585188385029, "tails": 0.860435730104, "total": 0.5767293484654616, "FFQuality": 0.9450000000000014}, "system": {"DOI": "10.5281/zenodo.1402417", "SOFTWARE": "gromacs", "TRJ": [["md_dt100_OK_centered.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "UNITEDATOM_DICT": {"POPC": "Berger_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10342}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Bacle Am\u00e9lie; Fuchs Patrick F.J.", "SYSTEM": "256POPC_10342SOL_300K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["start.gro"]], "TRAJECTORY_SIZE": 489830056, "TRJLENGTH": 300100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 44338, "DATEOFRUNNING": "16/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 115, "path": "b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/"}}, {"POPC": {"sn-1": 0.7118540720787985, "sn-2": 0.45731999598916395, "headgroup": 0.5441118656582703, "total": 0.5710953112420776}, "TotalQuality": {"headgroup": 0.5441118656582703, "tails": 0.5845870340339812, "total": 0.5710953112420776, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1086445400, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 684, "path": "a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/"}}, {"POPC": {"sn-1": 0.7311684977811739, "sn-2": 0.4072137472589558, "headgroup": 0.5625450276334836, "total": 0.5669757575578711}, "TotalQuality": {"headgroup": 0.5625450276334836, "tails": 0.5691911225200649, "total": 0.5669757575578711, "FFQuality": 0.021999999999999797}, "system": {"DOI": "10.5281/zenodo.12767", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "72POPC_2234SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 1962992520, "TRJLENGTH": 50010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 154, "path": "eb4/ab4/eb4ab41fb73a8dfefe1cda75ecc5b036a169f04b/2e9d5a4f3e0a953aa3855e2470ebc83fb0a54dd7/"}}, {"POPC": {"sn-1": 0.4092506885005821, "sn-2": 0.60393530761107, "headgroup": 0.6718898756183737, "total": 0.561691957243342}, "TotalQuality": {"headgroup": 0.6718898756183737, "tails": 0.506592998055826, "total": 0.561691957243342, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4880, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 9516947148, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc.tpr"]], "TRJ": [["popc.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 433, "path": "5fc/43a/5fc43ad145381cb3771e74353a36856ff8e65d2f/a17d97babec638e6f00c218e2582afa04e6ae5d4/"}}, {"POPE": {"sn-1": 0.7996066441060121, "sn-2": 0.5781996642804713, "headgroup": 0.29736958446748435, "total": 0.558391964284656}, "TotalQuality": {"headgroup": 0.29736958446748435, "tails": 0.6889031541932418, "total": 0.558391964284656, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope3ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2160856316, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 747, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "ef4/520/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/"}}, {"POPC": {"sn-1": 0.43080916026657096, "sn-2": 0.5516555625831702, "headgroup": 0.6922261392259066, "total": 0.5582302873585493}, "TotalQuality": {"headgroup": 0.6922261392259066, "tails": 0.4912323614248706, "total": 0.5582302873585493, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207239596, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 123, "path": "bcf/4b1/bcf4b194b7312e8a2e8001a271bc4e6f1a7ec02d/23bf9b7088bceeb0d6a99884d4bc9acfd8dd60c4/"}}, {"POPC": {"sn-1": 0.4220413607082264, "sn-2": 0.5730426659740354, "headgroup": 0.6775658276517832, "total": 0.5575499514446817}, "TotalQuality": {"headgroup": 0.6775658276517832, "tails": 0.4975420133411309, "total": 0.5575499514446817, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207241656, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 99, "path": "bd9/801/bd98012f8548b7c22429790489240ca0e79aeb83/0fd7285aeef1d21f45deec3262aa06cd18f50df5/"}}, {"POPC": {"sn-1": 0.7649770617868402, "sn-2": 0.8866428019676881, "headgroup": 0.011239278501510883, "total": 0.5542863807520131}, "TotalQuality": {"headgroup": 0.011239278501510883, "tails": 0.8258099318772641, "total": 0.5542863807520131, "FFQuality": 0.878000000000001}, "system": {"AUTHORS_CONTACT": "Hanne Antila ()", "FF_DATE": "?/?/????", "SYSTEM": "Berger_POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "UNITEDATOM_DICT": null, "PUBLICATION": "??", "NUMBER_OF_ATOMS": 65330, "FFSOL": "SPC", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "https://zenodo.org/record/1402417/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 10342, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 100, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 29078150944, "SOFTWARE_VERSION": "Gpu_version_2020.1", "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.4537207", "DATEOFRUNNING": "01/10/2021", "TPR": [["protonated.tpr"]], "TRJ": [["prottraj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 151, "path": "102/dfa/102dfa390326acd775347b1d703ccfa85e033cd8/1ad80d5d253e861f01d8f16e0d1590c6ef962916/"}}, {"POPC": {"sn-1": 0.4099528314222099, "sn-2": 0.5743260814738793, "headgroup": 0.6736515194711639, "total": 0.552643477455751}, "TotalQuality": {"headgroup": 0.6736515194711639, "tails": 0.4921394564480446, "total": 0.552643477455751, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091892540, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 310, "path": "5d3/ea3/5d3ea34ae3507e1e3332ae8796a6e9de530fd8e0/88949910e27ce2d96c8bb232b2b7647236920e31/"}}, {"POPC": {"sn-1": 0.411746825021758, "sn-2": 0.5664888978826771, "headgroup": 0.6649023942169509, "total": 0.5477127057071286}, "TotalQuality": {"headgroup": 0.6649023942169509, "tails": 0.4891178614522176, "total": 0.5477127057071286, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207254544, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 70, "path": "d87/a78/d87a78ec32678473762aebb21acac182b28dd9dc/f03ec6ba87add363b18d0fff9c03213bcafa3753/"}}, {"POPC": {"sn-1": 0.8315358516076383, "sn-2": 0.7838748436364104, "headgroup": 0.02439075020876, "total": 0.5466004818176029}, "TotalQuality": {"headgroup": 0.02439075020876, "tails": 0.8077053476220244, "total": 0.5466004818176029, "FFQuality": 1.0450000000000015}, "system": {"AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "FF_DATE": "?/?/????", "SYSTEM": "POPC_T298K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA"}, "PUBLICATION": "Ferreira et al. Phys. Chem. Chem. Phys., 2013,15, 1976-1989", "FFSOL": "SPC", "NUMBER_OF_ATOMS": 28526, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "COMPOSITION": {"POPC": {"NAME": "PLA", "COUNT": [64, 64], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 7290, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 50010.0, "TRAJECTORY_SIZE": 3424404744, "SOFTWARE_VERSION": 4.5, "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 270, "DOI": "10.5281/zenodo.4643875", "DATEOFRUNNING": "01/10/2021", "TPR": [["popc407.tpr"]], "TRJ": [["traj.trr"]], "TOP": [["topol.top"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 497, "path": "b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/"}}, {"POPC": {"sn-1": 0.5379921639420613, "sn-2": 0.43384854980633947, "headgroup": 0.647259036159231, "total": 0.5396999166358772}, "TotalQuality": {"headgroup": 0.647259036159231, "tails": 0.4859203568742004, "total": 0.5396999166358772, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2018076352, "TRJLENGTH": 300000.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 43, "path": "821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/"}}, {"POPC": {"sn-1": 0.39907407380517085, "sn-2": 0.5336123868723649, "headgroup": 0.6820185174176149, "total": 0.5382349926983836}, "TotalQuality": {"headgroup": 0.6820185174176149, "tails": 0.4663432303387679, "total": 0.5382349926983836, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207242644, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 301, "path": "bfa/add/bfaadd3db34555a7cb9c66667493f5b534350c7d/3932a021491cd526f760fe7b872b92c780a4cddc/"}}, {"POPE": {"sn-1": 0.8262972864683011, "sn-2": 0.47573271770193787, "headgroup": 0.29488290680083373, "total": 0.5323043036570243}, "TotalQuality": {"headgroup": 0.29488290680083373, "tails": 0.6510150020851195, "total": 0.5323043036570243, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.3237754", "SOFTWARE": "gromacs", "TRJ": [["total_4_500.xtc"]], "TPR": [["md_0.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPAP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_AP.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "ANTONIO PEON", "SYSTEM": "500POPE_25000SOL_310K_GROMOS-CKP", "SOFTWARE_VERSION": 2018.3, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["conf.gro"]], "TRAJECTORY_SIZE": 3737642988, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "13/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 400, "path": "a83/e44/a83e446866beb4a5e1e267bb24e5544f97b7219c/af8a05f5ae6178825d417dfef0197fcb823796ff/"}}, {"POPE": {"sn-1": 0.7405242828815568, "sn-2": 0.5575849838363844, "headgroup": 0.2955910174916882, "total": 0.5312334280698765}, "TotalQuality": {"headgroup": 0.2955910174916882, "tails": 0.6490546333589706, "total": 0.5312334280698765, "FFQuality": 0.20000000000000018}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope2ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2163713604, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 750, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "6a1/bbc/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/"}}, {"POPC": {"sn-1": 0.4060751473623207, "sn-2": 0.4858766117404586, "headgroup": 0.6737721778392651, "total": 0.5219079789806814}, "TotalQuality": {"headgroup": 0.6737721778392651, "tails": 0.4459758795513896, "total": 0.5219079789806814, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091881264, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 541, "path": "743/c36/743c36ad0b4bad2cd26b7abd2ff584f49613424e/dcb93acdf33d8c5ac48ade40e4563f0842c3aa9e/"}}, {"POPE": {"sn-1": 0.791393751404228, "sn-2": 0.7668437556771703, "headgroup": 0.006299431639673099, "total": 0.5215123129070238}, "TotalQuality": {"headgroup": 0.006299431639673099, "tails": 0.7791187535406991, "total": 0.5215123129070238, "FFQuality": 0.10000000000000009}, "system": {"DOI": "10.5281/zenodo.3231342", "SOFTWARE": "gromacs", "TRJ": [["pope_slipid_400_500_pbc.xtc"]], "TPR": [["topol.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Peon, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2018.3, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["pope_slipid_500ns_pbc.gro"]], "TRAJECTORY_SIZE": 5088142524, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "27/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 414, "path": "415/930/41593025f50adfceb2c888fed44afe0b1b7fe8da/34bafde4722aae82cc5972f9e30a54065d67159a/"}}, {"POPE": {"sn-1": 0.65878334711323, "sn-2": 0.709308331072225, "headgroup": 0.18339507008506867, "total": 0.5171622494235079}, "TotalQuality": {"headgroup": 0.18339507008506867, "tails": 0.6840458390927275, "total": 0.5171622494235079}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v1_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v1", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v1.gro"]], "TRAJECTORY_SIZE": 1272324484, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 86, "path": "f7d/d0c/f7dd0ccee0149dc3104b9b31f6f8966d45c2d520/8b79c7ddba192facb419ac449b28d32804d9f882/"}}, {"POPC": {"sn-1": 0.396009644198466, "sn-2": 0.48199612752737386, "headgroup": 0.6654416524242291, "total": 0.5144824747166896}, "TotalQuality": {"headgroup": 0.6654416524242291, "tails": 0.4390028858629199, "total": 0.5144824747166896, "FFQuality": 1.1220000000000008}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["traj_comp.xtc"]], "TIMELEFTOUT": 20, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3474863", "TRAJECTORY_SIZE": 6035770840, "TPR": [["mdrun.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 500010.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 428, "path": "b4f/866/b4f866c0dabffa6cd891e91841591d46590f34aa/a231c358dd8c0b7bb4cf558ccdbf022373354a9a/"}}, {"POPE": {"sn-1": 0.8688049932836277, "sn-2": 0.5714501743469143, "headgroup": 0.10205439448148644, "total": 0.5141031873706762}, "TotalQuality": {"headgroup": 0.10205439448148644, "tails": 0.720127583815271, "total": 0.5141031873706762}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237168772, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 29, "path": "ca4/038/ca403878babec6f48159c1355f202089c0fd7fc0/81adbfa5c49ae97cb93b9bbe06fa673662c1a44a/"}}, {"POPC": {"sn-1": 0.41168254116810904, "sn-2": 0.4350470456778178, "headgroup": 0.6858588261062053, "total": 0.5108628043173774}, "TotalQuality": {"headgroup": 0.6858588261062053, "tails": 0.4233647934229634, "total": 0.5108628043173774, "FFQuality": 1.1220000000000008}, "system": {"DOI": "10.5281/zenodo.3434396", "SOFTWARE": "gromacs", "TRJ": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.xtc"]], "TPR": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Nencini, Ricky", "SYSTEM": "200POPC_9000SOL_303K_noNBFIX", "SOFTWARE_VERSION": null, "FF": "CHARMM36 noNBFIX", "FFSOL": "TIP3P", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.cpt"]], "LOG": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.log"]], "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 591921152, "TRJLENGTH": 297500.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 53800, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 90, "path": "f31/0bd/f310bd1589844f2402c3096357d1ba41b57d8829/07ade0eade753c9826df16a5e5707e5db67f44d8/"}}, {"POPE": {"sn-1": 0.8591030201428288, "sn-2": 0.5695665435757574, "headgroup": 0.10120565384340914, "total": 0.5099584058539984}, "TotalQuality": {"headgroup": 0.10120565384340914, "tails": 0.7143347818592931, "total": 0.5099584058539984}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237208392, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 74, "path": "ba8/888/ba888896d74d078c25b29ae4c106c0096146205f/7ac0f9ece8f6b64afaefad36e542a4162bac4b33/"}}, {"POPC": {"sn-1": 0.4895383353645429, "sn-2": 0.5320720124448228, "headgroup": 0.5026965249099482, "total": 0.508102290906438}, "TotalQuality": {"headgroup": 0.5026965249099482, "tails": 0.5108051739046828, "total": 0.508102290906438, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc2ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217716996, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 749, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/"}}, {"POPS": {"sn-1": 0.6378277584214004, "sn-2": 0.6865909363391077, "headgroup": 0.161393286709249, "total": 0.495270660489919}, "TotalQuality": {"headgroup": 0.161393286709249, "tails": 0.662209347380254, "total": 0.495270660489919, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.1488094", "SOFTWARE": "gromacs", "TRJ": [["ECClipids_purePOPS_298K.xtc"]], "TPR": [["ECClipids_purePOPS_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K_ECC-lipid", "SOFTWARE_VERSION": 2018.0, "FF": "ECC-lipids, SPC water model, ECC-ions", "FF_SOURCE": "https://github.com/jmelcr/ecc_lipids", "FF_DATE": null, "CPT": [["ECClipids_purePOPS_298K.cpt"]], "LOG": null, "TOP": [["ECClipids_purePOPS_298K.top"]], "GRO": [["ECClipids_purePOPS_298K.gro"]], "TRAJECTORY_SIZE": 3670357092, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 443, "path": "a33/b16/a33b16c62911e46c6cfeffc5c1cbf9eeb548da67/c8e02bee0bb725a95396e3d471060434dba329e6/"}}, {"POPC": {"sn-1": 0.354144040309995, "sn-2": 0.47933283528381715, "headgroup": 0.6473793753840387, "total": 0.4936187503259503}, "TotalQuality": {"headgroup": 0.6473793753840387, "tails": 0.4167384377969061, "total": 0.4936187503259503, "FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72POPC_2239SOL_303K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 16365, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2239, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 303543904, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 144, "path": "7cf/9df/7cf9df0cc6fe319d93e3f5635b2c6b517513cbf5/b1e8bdfc572caaf640f503bff2726ed0a1a793a3/"}}, {"POPE": {"sn-1": 0.7653162917238853, "sn-2": 0.49045854169226166, "headgroup": 0.21904187232997024, "total": 0.4916055685820391}, "TotalQuality": {"headgroup": 0.21904187232997024, "tails": 0.6278874167080735, "total": 0.4916055685820391}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v1_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v1.gro"]], "TRAJECTORY_SIZE": 5150544444, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 328, "path": "715/726/715726bb53690ba703a42499cdcb3d3d75a3638d/9f2ead75cff9dd55b3b747d888f19451b5f7b18d/"}}, {"POPE": {"sn-1": 0.520429148213163, "sn-2": 0.7211047480044103, "headgroup": 0.20072665661493358, "total": 0.48075351761083557}, "TotalQuality": {"headgroup": 0.20072665661493358, "tails": 0.6207669481087866, "total": 0.48075351761083557}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v2_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v2", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v2.gro"]], "TRAJECTORY_SIZE": 1272479824, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 349, "path": "657/ec5/657ec589ab054232ea119adfa859e9ea685248fd/3f83910c14748e23837449d33e97da2450ba16a5/"}}, {"POPC": {"sn-1": 0.3588002135981069, "sn-2": 0.40177512197730364, "headgroup": 0.6715931270216368, "total": 0.47738948753234905}, "TotalQuality": {"headgroup": 0.6715931270216368, "tails": 0.3802876677877053, "total": 0.47738948753234905, "FFQuality": 1.2550000000000006}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T300K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 63605, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9767, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["md_dt100_OK_centered.xtc"]], "TIMELEFTOUT": 50, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.1306800", "TRAJECTORY_SIZE": 702797300, "TPR": [["md.tpr"]], "POT": "K", "TEMPERATURE": 300.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 300100.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 558, "path": "a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/"}}, {"POPE": {"sn-1": 0.5996732462086247, "sn-2": 0.5413438807961826, "headgroup": 0.2843558067740622, "total": 0.4751243112596231}, "TotalQuality": {"headgroup": 0.2843558067740622, "tails": 0.5705085635024036, "total": 0.4751243112596231, "FFQuality": 0.0}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope1ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2165751444, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 751, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "7f1/f10/7f1f101895eed0e5b5344166106a5710ce18a82c/7f1f101895eed0e5b5344166106a5710ce18a82c/"}}, {"POPC": {"sn-1": 0.37040273101027243, "sn-2": 0.3824518158975262, "headgroup": 0.6666608918231535, "total": 0.47317181291031735}, "TotalQuality": {"headgroup": 0.6666608918231535, "tails": 0.3764272734538993, "total": 0.47317181291031735, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_l.xtc"]], "TPR": [["POPC_l.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_L", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_l.cpt"]], "LOG": null, "TOP": [["POPC_l.top"]], "TRAJECTORY_SIZE": 1087448640, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 701, "path": "289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/"}}, {"POPC": {"sn-1": 0.34568601432542073, "sn-2": 0.39620797607857694, "headgroup": 0.6771446588856886, "total": 0.4730128830965621}, "TotalQuality": {"headgroup": 0.6771446588856886, "tails": 0.3709469952019988, "total": 0.4730128830965621, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.6336691", "SOFTWARE": "gromacs", "TRJ": [["centered-40-500ns.xtc"]], "TPR": [["production.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8880SOL_300K", "SOFTWARE_VERSION": 2019.5, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": null, "TRAJECTORY_SIZE": 9042621000, "TRJLENGTH": 460010.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53440, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 164, "path": "ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/"}}, {"POPE": {"sn-1": 0.6295424173294182, "sn-2": 0.49069530595519084, "headgroup": 0.2688238324248127, "total": 0.46302051856980725}, "TotalQuality": {"headgroup": 0.2688238324248127, "tails": 0.5601188616423045, "total": 0.46302051856980725}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v2_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v2.gro"]], "TRAJECTORY_SIZE": 5150197580, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 482, "path": "114/cc9/114cc9ae4f4b01297f994c101dd9a51bbe31b2ac/d09e087de242ec64b3d024b8c4e087f4f8cc2022/"}}, {"POPC": {"sn-1": 0.3311453779884296, "sn-2": 0.3557914742432265, "headgroup": 0.6571367795052931, "total": 0.44802454391231644}, "TotalQuality": {"headgroup": 0.6571367795052931, "tails": 0.34346842611582806, "total": 0.44802454391231644, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_m.xtc"]], "TPR": [["POPC_m.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_M", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_m.cpt"]], "LOG": null, "TOP": [["POPC_m.top"]], "TRAJECTORY_SIZE": 267767848, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 710, "path": "fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/"}}, {"POPC": {"sn-1": 0.2915488119579977, "sn-2": 0.528512948100503, "headgroup": 0.5203498991291883, "total": 0.4468038863958963}, "TotalQuality": {"headgroup": 0.5203498991291883, "tails": 0.41003088002925037, "total": 0.4468038863958963, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.7607436", "SOFTWARE": "openMM", "TRJ": [["wrapped_full.xtc"]], "PDB": [["step5.pdb"]], "PREEQTIME": 100, "TIMELEFTOUT": 100, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POP", "MAPPING": "mappingPOPCcharmmPolarizable.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SWM", "MAPPING": "mappingSWM4water.yaml", "COUNT": 6400}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "64POPC_6400SOL_303K", "SOFTWARE_VERSION": "7.5.0", "FF": "Charmm-Drude", "FF_SOURCE": null, "FF_DATE": "2021-02-23", "CHK": [["step5.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 12748843028, "TRJLENGTH": 500000.0, "NUMBER_OF_ATOMS": 56832, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 734, "path": "e97/2fb/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/"}}, {"POPE": {"sn-1": 0.5214772413154765, "sn-2": 0.2718539882856447, "headgroup": 0.5386091935287269, "total": 0.4439801410432827}, "TotalQuality": {"headgroup": 0.5386091935287269, "tails": 0.3966656148005606, "total": 0.4439801410432827, "FFQuality": 1.2999999999999985}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPE_310K", "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 35280, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"SOL": {"NAME": "TIP3", "COUNT": 5760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [72, 72], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 50, "TRJLENGTH": 500100.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.2641987", "TRAJECTORY_SIZE": 654088256, "TPR": [["POPE_C36_310K.tpr"]], "TRJ": [["POPE_C36_310K.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 430, "path": "2d4/61b/2d461bc9d828af155146162ef42438974e4cbeaf/c8ce4cc36ef6ec7a085cf011176a92d9d746a792/"}}, {"POPC": {"sn-1": 0.3396737258905165, "sn-2": 0.33606884089431954, "headgroup": 0.6536421784502424, "total": 0.4431282484116928}, "TotalQuality": {"headgroup": 0.6536421784502424, "tails": 0.337871283392418, "total": 0.4431282484116928, "FFQuality": 1.4550000000000007}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_s.xtc"]], "TPR": [["POPC_s.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_S", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_s.cpt"]], "LOG": null, "TOP": [["POPC_s.top"]], "TRAJECTORY_SIZE": 66612348, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 678, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/"}}, {"POPC": {"sn-1": 0.7644586921193889, "sn-2": 0.5143720236217615, "headgroup": 0.5868917514722687, "total": 0.6219074890711397}, "TotalQuality": {"headgroup": 0.41781649103836316, "tails": 0.45520878504653256, "total": 0.4427446870438094, "FFQuality": 0.5338999999999983}, "system": {"DOI": "10.5281/zenodo.3871000", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [69, 39]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [10, 10]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "108POPC_20CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 205524712, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 27856, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 369, "path": "89d/a41/89da414cb29d949f428fda5cb6b91a217fc25a37/00d3801d4ed021bc79b766e016586f9ad4d38232/"}}, {"POPS": {"sn-1": 0.6305239950308484, "sn-2": 0.469904500573233, "headgroup": 0.21372540024398964, "total": 0.4380512986160237}, "TotalQuality": {"headgroup": 0.21372540024398964, "tails": 0.5502142478020408, "total": 0.4380512986160237, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153482484, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 597, "path": "154/32a/15432a86e2fe83bbb98801da6790567ae983fe58/de431264bc7ef1a732d76af339ef2bbf06bda33c/"}}, {"POPC": {"sn-1": 0.13387055180441257, "sn-2": 0.5268453111879294, "headgroup": 0.642008287411336, "total": 0.43424138346789265}, "TotalQuality": {"headgroup": 0.642008287411336, "tails": 0.330357931496171, "total": 0.43424138346789265, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.5734452", "SOFTWARE": "gromacs", "TRJ": [["popcRUN4.trr"]], "TPR": [["popcRUN4.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgaff.yaml", "COUNT": [63, 63]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3948}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "126POPC_3948SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc4.top"]], "TRAJECTORY_SIZE": 2221175832, "TRJLENGTH": 32210.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28728, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 602, "path": "752/7ec/7527ecdcca76b1db5593639e4e84069b65570f68/5fe5e17ca65737161140a6149290095af1f7056f/"}}, {"POPC": {"sn-1": 0.38874463155119227, "sn-2": 0.29067194202966384, "headgroup": 0.6151802485119714, "total": 0.43153227403094246}, "TotalQuality": {"headgroup": 0.6151802485119714, "tails": 0.3397082867904281, "total": 0.43153227403094246, "FFQuality": 0.8550000000000002}, "system": {"DOI": "10.5281/zenodo.30898", "SOFTWARE": "gromacs", "TRJ": [["0m_popc_amb_100_200ns.xtc"]], "TPR": [["run_200ns_gpu.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Girych Mykhailo; Ollila O. H. Samuli", "SYSTEM": "128POPC_5120SOL_298K", "SOFTWARE_VERSION": "5.0.3", "FF": "Lipid14 with Verlet scheme", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 1205630200, "TRJLENGTH": 100010.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 30, "path": "eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/"}}, {"POPC": {"sn-1": 0.3173388942102483, "sn-2": 0.36283387828051594, "headgroup": 0.5815537830805559, "total": 0.4205755185237734}, "TotalQuality": {"headgroup": 0.5815537830805559, "tails": 0.3400863862453821, "total": 0.4205755185237734, "FFQuality": 1.5550000000000008}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_3200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "GRO": [["CHOL0_small.gro"]], "TRAJECTORY_SIZE": 31058232, "TRJLENGTH": 471000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 546, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/"}}, {"POPS": {"sn-1": 0.5609154268290862, "sn-2": 0.5309043807527105, "headgroup": 0.15249268294406695, "total": 0.4147708301752879}, "TotalQuality": {"headgroup": 0.15249268294406695, "tails": 0.5459099037908983, "total": 0.4147708301752879, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153468580, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 425, "path": "d0a/acf/d0aacf2392a074c84c540c30058708ec75394c32/64c2fa23c30e1f8471d6686ac85846875094a9d4/"}}, {"POPS": {"sn-1": 0.611364394341274, "sn-2": 0.49437577657106274, "headgroup": 0.1251881110171467, "total": 0.4103094273098278}, "TotalQuality": {"headgroup": 0.1251881110171467, "tails": 0.5528700854561683, "total": 0.4103094273098278, "FFQuality": 0.6000000000000005}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153469664, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 473, "path": "351/942/3519421ff6c7df40e1da7ac6b6e9ea4d06c911ca/1419f364222a22aadc90d4ec0963e18173e1df2a/"}}, {"POPC": {"sn-1": 0.8154162029924629, "sn-2": 0.5047948193931143, "headgroup": 0.025250535573208766, "total": 0.44848718598626197}, "TotalQuality": {"headgroup": 0.022192853531140515, "tails": 0.5801708594467868, "total": 0.39417819080823807, "FFQuality": 0.754750000000004}, "system": {"DOI": "10.5281/zenodo.4643899", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [60, 60]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 7290}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "8CHOL_120POPC_7290SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3402320328, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 28342, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/2"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/2"}, "ID": 305, "path": "b16/7e2/b167e26f39a390c69bc605c2217f732d854c6395/f5de1720a24e1896cf96afc94fc4ef028adc47d0/"}}, {"POPE": {"sn-1": 0.5647624254385595, "sn-2": 0.2623139978795224, "headgroup": 0.31951809271934306, "total": 0.38219817201247497}, "TotalQuality": {"headgroup": 0.31951809271934306, "tails": 0.4135382116590409, "total": 0.38219817201247497, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.gro"]], "TRAJECTORY_SIZE": 1016472968, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 352, "path": "07d/cf3/07dcf38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/"}}, {"POPC": {"sn-1": 0.24341776874064247, "sn-2": 0.23465337167695463, "headgroup": 0.6569607038906903, "total": 0.37834394810276245}, "TotalQuality": {"headgroup": 0.6569607038906903, "tails": 0.23903557020879856, "total": 0.37834394810276245, "FFQuality": 1.322000000000001}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_0CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14066", "TRAJECTORY_SIZE": 902127456, "TPR": [["POPC_0CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 150700.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 612, "path": "edf/8a8/edf8a82ed02a87f84c14b740c90dfa718d3f7f8b/1048c4444299bb5adb360e7e17df2b616ab7a4fc/"}}, {"POPE": {"sn-1": 0.5703556503059356, "sn-2": 0.2800487599391111, "headgroup": 0.2727718478600254, "total": 0.37439208603502405}, "TotalQuality": {"headgroup": 0.2727718478600254, "tails": 0.4252022051225234, "total": 0.37439208603502405, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.gro"]], "TRAJECTORY_SIZE": 1016472324, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 233, "path": "2a9/7d1/2a97d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/"}}, {"POPC": {"sn-1": 0.32788269478669696, "sn-2": 0.2502291912416723, "headgroup": 0.5093404997167301, "total": 0.36248412858169976}, "TotalQuality": {"headgroup": 0.5093404997167301, "tails": 0.28905594301418464, "total": 0.36248412858169976, "FFQuality": 1.6220000000000012}, "system": {"AUTHORS_CONTACT": "Ollila O. H. Samuli and Miettinen, Markus", "FF_DATE": null, "SYSTEM": "72POPC_2242SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 16374, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2242, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 20005.0, "TRAJECTORY_SIZE": 1572777096, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["popc.top"]], "PREEQTIME": 10, "DOI": "10.5281/zenodo.13944", "DATEOFRUNNING": "01/10/2021", "TPR": [["popcRUN2.tpr"]], "TRJ": [["popcRUN2-3.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "WARNINGS": {"PBC": "z-jumps"}, "ID": 533, "path": "54b/650/54b6503812c7cd81137b04d302569bcd08aca03b/b56c1f05e72a73558cf1a7ac399a8420648399be/"}}, {"POPC": {"sn-1": 0.35762497671143484, "sn-2": 0.6035711597652129, "headgroup": 0.07789850325528093, "total": 0.3463648799106429}, "TotalQuality": {"headgroup": 0.07789850325528093, "tails": 0.48059806823832385, "total": 0.3463648799106429, "FFQuality": 0.25499999999999967}, "system": {"DOI": "10.5281/zenodo.34488", "SOFTWARE": "gromacs", "TRJ": [["popcRUN_10-60ns.xtc"]], "TPR": [["popcRUN.tpr"]], "PREEQTIME": 10, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Orange_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCorange.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli; M\u00e4\u00e4tt\u00e4, Jukka; Monticelli, Luca", "SYSTEM": "72POPC_2880SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Orange", "FF_SOURCE": "http://perso.ibcp.fr/luca.monticelli/research/index.html", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 224597804, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 12384, "DATEOFRUNNING": "16/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 38, "path": "b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/"}}, {"SM16": {"sn-1": 0.34122348267956315, "sn-2": NaN, "headgroup": NaN, "total": 0.34122348267956315}, "TotalQuality": {"headgroup": 0, "tails": 0.17061174133978158, "total": 0.34122348267956315, "FFQuality": 1.9999999999999962}, "system": {"DOI": "10.5281/zenodo.8338253", "SOFTWARE": "NAMD", "TRJ": [["traj_center.dcd"]], "PDB": [["struct.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 328.15, "COMPOSITION": {"SM16": {"NAME": "PSM", "MAPPING": "mappingSM16charmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": "Doktorova et al. 2020 J. Phys. Chem. B. article (DOI 10.1021/acs.jpcb.0c03389)", "AUTHORS_CONTACT": "Milka Doktorova", "SYSTEM": "PSM NAMD", "SOFTWARE_VERSION": null, "FF": "Charmm36", "FF_SOURCE": null, "FF_DATE": null, "TOP": null, "TRAJECTORY_SIZE": 3694041396, "TRJLENGTH": 287.16934554, "NUMBER_OF_ATOMS": 52400, "DATEOFRUNNING": "13/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 765, "EXPERIMENT": {"ORDERPARAMETER": {"SM16": {"10.1021/acs.jpcb.0c03389": "10.1021/acs.jpcb.0c03389/3"}}, "FORMFACTOR": "10.1021/acs.jpcb.0c03389/2"}, "path": "68d/39e/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/"}}, {"POPS": {"sn-1": 0.3465197905713602, "sn-2": 0.4338799296402509, "headgroup": 0.20361152690923667, "total": 0.32800374904028257}, "TotalQuality": {"headgroup": 0.20361152690923667, "tails": 0.39019986010580554, "total": 0.32800374904028257, "FFQuality": 0.7000000000000006}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153544216, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 535, "path": "287/d83/287d83b5b1cc07c2f7dc5f54a8d74227fc6fc3e2/8cad21af3da1756eeb92edb2ab27873891de645d/"}}, {"POPE": {"sn-1": 0.5293367640199336, "sn-2": 0.2679880618599914, "headgroup": 0.05932663974677594, "total": 0.2855504885422337}, "TotalQuality": {"headgroup": 0.05932663974677594, "tails": 0.3986624129399625, "total": 0.2855504885422337, "FFQuality": 0.7999999999999952}, "system": {"DOI": "10.5281/zenodo.7602770", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["step3_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 10, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude1.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 5040}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude", "FF_SOURCE": "initial structures from CHARMM-GUI", "FF_DATE": "Dec20222", "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 8179881760, "TRJLENGTH": 360000.0, "NUMBER_OF_ATOMS": 51408, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 731, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "208/241/208241f86895519f5cc67cbea2131b7b265b6ec3/208241f86895519f5cc67cbea2131b7b265b6ec3/"}}, {"POPC": {"sn-1": 0.25328978176934624, "sn-2": 0.4158128088715165, "headgroup": 0.17404554178734213, "total": 0.2810493774760683}, "TotalQuality": {"headgroup": 0.17404554178734213, "tails": 0.3345512953204314, "total": 0.2810493774760683, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.6656031", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "ChiuGromos_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCchiuGromos.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/ohs/NMRlipids/temp/", "PUBLICATION": "http://dx.doi.org/10.1021/jp807056c", "AUTHORS_CONTACT": "Ollila Samuli", "SYSTEM": "128POPC_3552SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Chiu Gromos", "FF_SOURCE": "http://dx.doi.org/10.1021/jp807056c", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "GRO": [["popcRUN2.gro"]], "TRAJECTORY_SIZE": 2078455608, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "29/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 422, "path": "ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/"}}, {"POPC": {"sn-1": 0.373337971436036, "sn-2": 0.71223203549704, "headgroup": 0.029147661152617015, "total": 0.3715725560285643}, "TotalQuality": {"headgroup": 0.02152628783854162, "tails": 0.40086050671051693, "total": 0.27441576708652515, "FFQuality": 0.26610000000000245}, "system": {"DOI": "10.5281/zenodo.4643914", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol7.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [55, 55]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [9, 9]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 8481}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "18CHOL_110POPC_8481SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3803560560, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 31685, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/3"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/4"}, "ID": 589, "path": "c8d/54f/c8d54fda73085e3f9685615b4cccc6a3dffc7442/62808d96749eaff3b5572316cb0fbaa4d0863267/"}}, {"POPE": {"sn-1": 0.14102640501680838, "sn-2": 0.07061046879003945, "headgroup": 0.529731082390685, "total": 0.24712265206584427}, "TotalQuality": {"headgroup": 0.529731082390685, "tails": 0.10581843690342391, "total": 0.24712265206584427, "FFQuality": 1.6999999999999988}, "system": {"AUTHORS_CONTACT": "ANTONIO PEON", "FF_DATE": null, "SYSTEM": "500POPE_25000SOL_310K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 310.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 137500, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"SOL": {"NAME": "SOL", "COUNT": 25000, "MAPPING": "mappingTIP3Pwater.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [250, 250], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100010.0, "TRAJECTORY_SIZE": 5088535084, "SOFTWARE_VERSION": 2018.3, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 400, "DOI": "10.5281/zenodo.3237461", "DATEOFRUNNING": "04/10/2021", "TPR": [["md_0.tpr"]], "TRJ": [["total_4_500.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 67, "path": "b7a/4c6/b7a4c62a0f6112eb07c99e3fe912bd5e55e1dca2/5e824ebda9f3c3341685c5aa5a3ff3ad7ead34f5/"}}, {"POPG": {"sn-1": 0.09804306431192422, "sn-2": 0.4812668001855044, "headgroup": 0.11602082640085662, "total": 0.23177689696609508}, "TotalQuality": {"headgroup": 0.11602082640085662, "tails": 0.2896549322487143, "total": 0.23177689696609508}, "system": {"DOI": "10.5281/zenodo.546133", "SOFTWARE": "gromacs", "TRJ": [["md50ns_chunk03.xtc"]], "TPR": [["md50ns_chunk02.tpr"]], "PREEQTIME": 200, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Favela-Rosales, Fernando", "SYSTEM": "288POPG_10664SOL_288SOD_298K", "SOFTWARE_VERSION": "5.0.4", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10664}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 288}}, "TRAJECTORY_SIZE": 642454772, "TRJLENGTH": 50020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 68856, "DATEOFRUNNING": "01/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {"10.5281/zenodo.4748647": "10.1021/jacs.1c05549/1", "unpublished/ferreiraPOPG": "unpublished/ferreiraPOPG/1"}}, "FORMFACTOR": {}}, "ID": 207, "path": "b56/b24/b56b24dc9838e1bfc337c1cc2f2880a82d5f7330/09d478c46cc9c5fe4f3d50ce4ca26d28e59fd099/"}}, {"POPE": {"sn-1": 0.19055807920748685, "sn-2": 0.11832762516093763, "headgroup": 0.3723912361232323, "total": 0.22709231349721892}, "TotalQuality": {"headgroup": 0.3723912361232323, "tails": 0.15444285218421225, "total": 0.22709231349721892, "FFQuality": 2.0000000000000018}, "system": {"DOI": "10.5281/zenodo.8435138", "TRJ": [["SMALLG_pope-md313rfz-20ps.trr"]], "TPR": [["pope-md313rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5760}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "POPE(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["SMALLG_pope-md313rfz.cpt"]], "LOG": [["SMALLG_pope-md313rfz.log"]], "TOP": [["POPE.top"]], "TRAJECTORY_SIZE": 21689266080, "TRJLENGTH": 512240.0, "NUMBER_OF_ATOMS": 35280, "DATEOFRUNNING": "17/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 790, "path": "aef/442/aef4429d5c23dd3d6aea0683a552c7d8cbc787df/03c4667949377aca6116c541ee3a7a26c367d8eb/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23698818505644462, "total": 0.23698818505644462}, "POPC": {"sn-1": 0.725695967285622, "sn-2": 0.5206531407410252, "headgroup": 0.7377376604873381, "total": 0.6613622561713285}, "TotalQuality": {"headgroup": 0.18443441512183453, "tails": 0.21504068476744204, "total": 0.22458761030694327, "FFQuality": 3.1857999999999995}, "system": {"DOI": "10.5281/zenodo.4349753", "SOFTWARE": "gromacs", "TRJ": [["50cholcent.xtc"]], "TPR": [["50chol.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["topol.top"]], "COMPOSITION": {"CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [61, 61]}, "POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [61, 61]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 9760}}, "TRAJECTORY_SIZE": 24136677744, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 54656, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "ID": 250, "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/"}}, {"POPC": {"sn-1": 0.6536095964776183, "sn-2": 0.5736841052641851, "headgroup": 0.5576700370915635, "total": 0.5949879129444556}, "CHOL": {"headgroup": NaN, "tail": 0.260704174715806, "total": 0.260704174715806}, "TotalQuality": {"headgroup": 0.13941750927289087, "tails": 0.2185877563966769, "total": 0.2139230219150654, "FFQuality": 3.2858}, "system": {"DOI": "10.5281/zenodo.3871006", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [36, 28]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "64POPC_64CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 185886736, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 25216, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 85, "path": "814/7cf/8147cf489ede30f8e44247cb5f5b2b3a72649d88/1cb6538530c40abb28ad1480cb53f8faca939de8/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23551560792811294, "total": 0.23551560792811294}, "POPC": {"sn-1": 0.5978451670045603, "sn-2": 0.4938144920624426, "headgroup": 0.7060876308661784, "total": 0.5992490966443937}, "TotalQuality": {"headgroup": 0.1765219077165446, "tails": 0.19533635936540358, "total": 0.20869117614312666, "FFQuality": 3.3857999999999997}, "system": {"AUTHORS_CONTACT": "Fernando Favela", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:CHOL(1:1)_T298K", "TEMPERATURE": 298.0, "DATEOFRUNNING": "04/10/2021", "NUMBER_OF_ATOMS": 114250, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [128, 128], "MAPPING": "mappingCHOLESTEROLslipid.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20334, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100100.0, "SOFTWARE_VERSION": "4.6.3", "FF": "slipids", "SOFTWARE": "gromacs", "PREEQTIME": 70, "DOI": "10.5281/zenodo.159434", "TRAJECTORY_SIZE": 425433616, "TPR": [["popc50_T298_every100ps.tpr"]], "TRJ": [["popc50_T298_every100ps.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 82, "path": "8cb/989/8cb989e1813b93d1144d731ffbbc04a5cfcfb6a6/2db4e1d512355edd21cedbc0d28a45659dd6faa9/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.2530816138805501, "total": 0.2530816138805501}, "POPC": {"sn-1": 0.41650706821480676, "sn-2": 0.5650036809614533, "headgroup": 0.6160256399983612, "total": 0.5325121297248737}, "TotalQuality": {"headgroup": 0.1540064099995903, "tails": 0.18595924711717005, "total": 0.19639843590135597, "FFQuality": 2.9857999999999993}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC50%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30128, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [40, 40], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [40, 40], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4496, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_50CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14068", "TRAJECTORY_SIZE": 1111756544, "TPR": [["POPC_50CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 9, "path": "16a/a70/16aa70c118dbfdbb7bd8e0462575e2776e0dec9a/ba8633f6385dbf4c344b8a7580603620b0d52603/"}}, {"POPC": {"sn-1": 0.07122484359997218, "sn-2": 0.4332085565518668, "headgroup": 0.0704831057642904, "total": 0.19163883530537648}, "TotalQuality": {"headgroup": 0.0704831057642904, "tails": 0.2522167000759195, "total": 0.19163883530537648, "FFQuality": 1.3550000000000006}, "system": {"DOI": "10.5281/zenodo.5997385", "SOFTWARE": "gromacs", "TRJ": [["run_150-500ns.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 150, "TIMELEFTOUT": 250, "UNITEDATOM_DICT": {"POPC": "GROMOSCKP_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgromos-ckp.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "SYSTEM": "POPC_298", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": "Lipidbook", "FF_DATE": "February 2022", "CPT": [["run.cpt"]], "TOP": [["topol.top"]], "GRO": [["run.gro"]], "TRAJECTORY_SIZE": 13249485536, "TRJLENGTH": 350010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "08/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 202, "path": "e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/"}}, {"POPE": {"sn-1": 0.12493798795384692, "sn-2": 0.3522156361006782, "headgroup": 0.08503075007637345, "total": 0.18739479137696616}, "TotalQuality": {"headgroup": 0.08503075007637345, "tails": 0.23857681202726255, "total": 0.18739479137696616, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.4424292", "SOFTWARE": "gromacs", "TRJ": [["md_400_500.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "PE", "MAPPING": "mappingPOPElipid17.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "PE\u00d3N, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2020.1, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 25700881840, "TRJLENGTH": 100002.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 195, "path": "b58/0d1/b580d13983ed1b38cf975bc3f129c58bf05efd5a/244f4bc5e15f39de659fa2b13e30cd833084af44/"}}, {"POPS": {"sn-1": 0.16389999689929194, "sn-2": 0.2618907924811153, "headgroup": 0.11253787152400115, "total": 0.17944288696813615}, "TotalQuality": {"headgroup": 0.11253787152400115, "tails": 0.21289539469020363, "total": 0.17944288696813615, "FFQuality": 0.2999999999999975}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221912104, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v1.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v1_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 529, "path": "ce5/80e/ce580ea7b4e991122666ed4fc3c779e3783cbc95/e2c64d1a46b3571951cce2c90ab7302a8f300a9b/"}}, {"POPE": {"sn-1": 0.09741583406380304, "sn-2": 0.23393477213993907, "headgroup": 0.20586607891700182, "total": 0.1790722283735813}, "TotalQuality": {"headgroup": 0.20586607891700182, "tails": 0.16567530310187106, "total": 0.1790722283735813, "FFQuality": 3.799999999999998}, "system": {"DOI": "10.5281/zenodo.7602924", "SOFTWARE": "openMM", "TRJ": [["traj.xtc"]], "PDB": [["last_frameT303K.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_310K", "SOFTWARE_VERSION": null, "FF": "AMOEBA", "FF_SOURCE": "original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2130422484, "TRJLENGTH": 329670.0, "NUMBER_OF_ATOMS": 17640, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 730, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "b58/f0c/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/"}}, {"POPC": {"sn-1": 0.4716551821625286, "sn-2": 0.4534631047725633, "headgroup": 0.6141734066246132, "total": 0.5130972311865684}, "CHOL": {"headgroup": NaN, "tail": 0.19925414692865337, "total": 0.19925414692865337}, "TotalQuality": {"headgroup": 0.1535433516561533, "tails": 0.16545332259904982, "total": 0.17808784452880544, "FFQuality": 3.5858}, "system": {"DOI": "10.5281/zenodo.163345", "SOFTWARE": "openMM", "TRJ": [["step8_1.dcd"]], "PDB": [["step5_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [40, 40]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [40, 40]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 7200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "80POPC_80CHOL_7200SOL_303K", "SOFTWARE_VERSION": "v7", "FF": "CHARMM36", "FF_SOURCE": "starting structure from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/)", "FF_DATE": null, "CHK": [["step8_1.chk"]], "TOP": [["step5_charmm2omm.psf"]], "CRD": [["step5_charmm2omm.crd"]], "TRAJECTORY_SIZE": 4589600276, "TRJLENGTH": 100000.00029814057, "NUMBER_OF_ATOMS": 38240, "DATEOFRUNNING": "05/07/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 451, "path": "051/412/051412bed812cc77b3a749ee330cd740ab78eeef/051412bed812cc77b3a749ee330cd740ab78eeef/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.19973581633058854, "total": 0.19973581633058854}, "POPC": {"sn-1": 0.4432300175236248, "sn-2": 0.3920131649218657, "headgroup": 0.6422054908213944, "total": 0.4924828910889616}, "TotalQuality": {"headgroup": 0.1605513727053486, "tails": 0.15433935188833345, "total": 0.17305467685488754, "FFQuality": 3.6858000000000004}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 54656, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [61, 61], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 16879084688, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc50chol.tpr"]], "TRJ": [["popc50chol.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 13, "path": "436/81a/43681aac9491f23ea55f7cdf39b5df580f8e0279/c89a204992c50aa5c464e5ef5b4981c3b24fbe13/"}}, {"POPC": {"sn-1": 0.1756466294371818, "sn-2": 0.37789399175205995, "headgroup": 0.6470851384243459, "total": 0.40020858653786257}, "TotalQuality": {"headgroup": 0.27867631449720365, "tails": 0.11919502634006622, "total": 0.1723554557257787, "FFQuality": 1.4290000000000025}, "system": {"DOI": "10.5281/zenodo.3871004", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [49, 35]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "84POPC_44CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 194760568, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 26416, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 421, "path": "d56/af7/d56af76f2bc3c77ecb6b255dd1e6e4a304621a22/98cde4f05842054793d2430b174329e176982042/"}}, {"POPS": {"sn-1": 0.10949377248214291, "sn-2": 0.1388224977625784, "headgroup": 0.262116276747413, "total": 0.1701441823307114}, "TotalQuality": {"headgroup": 0.262116276747413, "tails": 0.12415813512236065, "total": 0.1701441823307114, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 164967492, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 263, "path": "3f8/a6e/3f8a6eeb44aaeaff5c00d157ed0938d2e0d94048/48f5c2a60215696e2234f1a33488b1215e32e2cc/"}}, {"POPS": {"sn-1": 0.028117999368823664, "sn-2": 0.34316309803384876, "headgroup": 0.13639764889169784, "total": 0.1692262487647901}, "TotalQuality": {"headgroup": 0.13639764889169784, "tails": 0.1856405487013362, "total": 0.1692262487647901, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1487906", "SOFTWARE": "gromacs", "TRJ": [["lipid17_ff99-ions_298K.xtc"]], "TPR": [["lipid17_ff99-ions_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and ff99 ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["lipid17_ff99-ions_298K.cpt"]], "LOG": null, "TOP": [["lipid17_ff99-ions_298K.top"]], "GRO": [["lipid17_ff99-ions_298K.gro"]], "TRAJECTORY_SIZE": 3652448252, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "10/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 521, "path": "12a/1ec/12a1ecac877f46809c4377d1e8fb72977396ad94/6149c1c887124543c661efab6619943bf59e7de5/"}}, {"POPS": {"sn-1": 0.09987538327706348, "sn-2": 0.2435631663068184, "headgroup": 0.1444460850046401, "total": 0.16262821152950732}, "TotalQuality": {"headgroup": 0.1444460850046401, "tails": 0.17171927479194093, "total": 0.16262821152950732, "FFQuality": 0.3999999999999976}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221910896, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v2.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v2_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 338, "path": "02b/984/02b98418d9965749ac943ecae9627cfdd1dfbdcd/7339faa76da6c93cfee03e59f399e2eed1628b53/"}}, {"POPS": {"sn-1": 0.05666022502601603, "sn-2": 0.08125340425145425, "headgroup": 0.26179165121537296, "total": 0.13323509349761442}, "TotalQuality": {"headgroup": 0.26179165121537296, "tails": 0.06895681463873514, "total": 0.13323509349761442, "FFQuality": 1.6999999999999988}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221970700, "TPR": [["for-md-CHARMM36_POPS_298K_v2.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 5, "path": "1b2/6e6/1b26e6c750b4f39c37770422cd4d3c40240cf111/995bc873b811ca09c916b47784fa33bb9d793732/"}}, {"POPS": {"sn-1": 0.06913956248435528, "sn-2": 0.10447266932006419, "headgroup": 0.22475135745320085, "total": 0.13278786308587345}, "TotalQuality": {"headgroup": 0.22475135745320085, "tails": 0.08680611590220974, "total": 0.13278786308587345, "FFQuality": 1.1999999999999984}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 164953508, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 367, "path": "1e2/cdc/1e2cdc704d134725e6123404faccf98a7019ff0a/48fd79496a57492cc2d7b7346e3160cae424e7b4/"}}, {"POPS": {"sn-1": 0.07395889460496466, "sn-2": 0.07603625842040004, "headgroup": 0.1901771941469178, "total": 0.11339078239076084}, "TotalQuality": {"headgroup": 0.1901771941469178, "tails": 0.07499757651268235, "total": 0.11339078239076084, "FFQuality": 1.799999999999996}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221997532, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 292, "path": "310/972/310972e588b9d3b8bb3049c5a4ee1977889c6559/a4d8e0ad017d67cfb566b576d573778c671c4cba/"}}, {"POPS": {"sn-1": 0.08354137554794926, "sn-2": 0.05691879776264358, "headgroup": 0.16586168603605084, "total": 0.10210728644888123}, "TotalQuality": {"headgroup": 0.16586168603605084, "tails": 0.07023008665529643, "total": 0.10210728644888123, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221942672, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 26, "path": "371/d53/371d534a1bb41fd81e137717e473e6916c9bbf70/7c24007a3d9cbe605a31999850e929ebfaf530f7/"}}, {"POPC": {"sn-1": 0.35823602551199873, "sn-2": 0.6662728851425807, "headgroup": 0.5371480674794724, "total": 0.5205523260446839}, "TotalQuality": {"headgroup": 0.08865041348049887, "tails": 0.08454199506866401, "total": 0.08591146787260896}, "system": {"DOI": "10.5281/zenodo.3871008", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [22, 30]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [38, 38]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "52POPC_76CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 180462252, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 24496, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 490, "path": "0e9/f5e/0e9f5e64ad7244273eb2f544966ba7dd606fbbb1/2578273ee378997849b0bec8b8b3414797cdce73/"}}, {"POPS": {"sn-1": 0.01376749925468692, "sn-2": 0.06400484466847896, "headgroup": 0.17704439372249758, "total": 0.0849389125485545}, "TotalQuality": {"headgroup": 0.17704439372249758, "tails": 0.038886171961582935, "total": 0.0849389125485545, "FFQuality": 2.1999999999999993}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221984508, "TPR": [["for-md-CHARMM36_POPS_298K_v1.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 106, "path": "f40/bb6/f40bb6ab5d44402be07059e8df74b5a8200f031e/6774168dfec0a5a7377c8a46341eba603f320cf7/"}}, {"POPC": {"sn-1": 0.16841229052615952, "sn-2": 0.23727839387497643, "headgroup": 0.0667080378266546, "total": 0.15746624074259685}, "CHOL": {"headgroup": NaN, "tail": 0.1705058193671692, "total": 0.1705058193671692}, "TotalQuality": {"headgroup": 0.01667700945666365, "tails": 0.0933377903919343, "total": 0.08199301502744151, "FFQuality": 1.285799999999998}, "system": {"DOI": "10.5281/zenodo.4643862", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10314}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "64CHOL_64POPC_10314SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "TRAJECTORY_SIZE": 4336587144, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 36126, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "ID": 299, "path": "f62/739/f627391cd6cddf82078a7a12c4cd22767535b6fe/d9c93bb0ae93ede37c230593a348691012519efc/"}}, {"POPC": {"sn-1": 0.26540403605200147, "sn-2": 0.11675622323781035, "headgroup": 0.0647363069749163, "total": 0.14896552208824268}, "CHOL": {"headgroup": NaN, "tail": 0.17393219317717298, "total": 0.17393219317717298}, "TotalQuality": {"headgroup": 0.016184076743729073, "tails": 0.09125308070551971, "total": 0.08072442881635392, "FFQuality": 1.185799999999998}, "system": {"DOI": "10.5281/zenodo.4537794", "SOFTWARE": "gromacs", "TRJ": [["prod.xtc"]], "TPR": [["prod.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_POPC", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 20480}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "256POPC_256CHOL_20480SOL_303K_Berger", "SOFTWARE_VERSION": "Gpu-version 2020.1", "FF": "Berger", "FF_SOURCE": "https://zenodo.org/record/13285", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 36993890772, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 82176, "DATEOFRUNNING": "17/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 59, "path": "47b/bc6/47bbc6850bfeb294257b895017d8121a3db43510/1f6f2676b102f0c972acc567b952f3189582cdab/"}}, {"POPC": {"sn-1": 0.0834586179574383, "sn-2": 0.2553781859929133, "headgroup": 0.09779415311778555, "total": 0.14554365235604572}, "TotalQuality": {"headgroup": 0.04211642727045257, "tails": 0.07296241725688722, "total": 0.06268042059474234, "FFQuality": 0.3290000000000015}, "system": {"DOI": "10.5281/zenodo.4643985", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol4.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [42, 42]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6794}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "44CHOL_84POPC_6794SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3124344744, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 26026, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/4"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/7"}, "ID": 206, "path": "b04/7ff/b047ffe7ca543800f5d13bc850bbb66924b7231b/76a77f734fea9fcca1189a8c5b4533a68d73ead5/"}}, {"POPS": {"sn-1": 0.010494472721375936, "sn-2": 0.043977112526548276, "headgroup": 0.1288402081536135, "total": 0.0611039311338459}, "TotalQuality": {"headgroup": 0.1288402081536135, "tails": 0.027235792623962106, "total": 0.0611039311338459, "FFQuality": 2.3999999999999995}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/disk1/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153482344, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "04/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 502, "path": "2b1/62c/2b162c80ec2f03952098021beb74ba2cdd3d16c2/d499d1361ef77c3d931995eefdc3d2dbec565ef0/"}}, {"POPS": {"sn-1": 0.018574918490646623, "sn-2": 0.03697969169200126, "headgroup": 0.10782837364171133, "total": 0.054460994608119734}, "TotalQuality": {"headgroup": 0.10782837364171133, "tails": 0.02777730509132394, "total": 0.054460994608119734, "FFQuality": 2.2999999999999963}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153497768, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "05/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 480, "path": "7e2/66a/7e266a6989c04c46a79a2f444b521c595053c4e1/7de7367161b8ffa3b3388f6b5f61825aacf8a360/"}}, {"POPS": {"sn-1": 0.005095041411063241, "sn-2": 0.04107933019433745, "headgroup": 0.0799494710858851, "total": 0.042041280897095266}, "TotalQuality": {"headgroup": 0.0799494710858851, "tails": 0.023087185802700347, "total": 0.042041280897095266, "FFQuality": 2.099999999999999}, "system": {"DOI": "10.5281/zenodo.1487761", "SOFTWARE": "gromacs", "TRJ": [["lipid17_pure-POPS_298K.xtc"]], "TPR": [["lipid17_pure-POPS_298K.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and Dang ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["lipid17_pure-POPS_298K.top"]], "GRO": [["lipid17_pure-POPS_298K.gro"]], "TRAJECTORY_SIZE": 3652498440, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 483, "path": "611/eb1/611eb1451b3406f9a07395e74c89a779da77dd0e/7dacf9299757643c2ab76db9536d80031346829f/"}}, {"POPC": {"sn-1": 0.12420479742571706, "sn-2": 0.181269527842239, "headgroup": 0.0797682375753802, "total": 0.12841418761444542}, "TotalQuality": {"headgroup": 0.012171667110501128, "tails": 0.023305841466366273, "total": 0.01959445001441123}, "system": {"DOI": "10.5281/zenodo.4644028", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [25, 25]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [39, 39]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5782}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "78CHOL_50POPC_5782SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 2666093112, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22208, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/6"}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 15, "path": "9a1/605/9a16054f3de88c6236c869a48b7ba22a4560c031/1ee911c0a7597ddccc6a2f88e6de0103731df881/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.006098089934057693, "total": 0.006098089934057693}, "TotalQuality": {"headgroup": 0.00038113062087860583, "tails": 0.0, "total": 0.00038113062087860583}, "system": {"DOI": "10.5281/zenodo.3857816", "SOFTWARE": "gromacs", "TRJ": [["run2.xtc"]], "TPR": [["run2.tpr"]], "PREEQTIME": 120, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MOLTYPE": "system1", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [76, 74]}, "POPG": {"NAME": "PGR", "MOLTYPE": "system2", "MAPPING": "mappingPOPGlipid17.yaml", "COUNT": [75, 75]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 31572}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 150}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Virtanen, Salla; Ollila, O. H. Samuli", "SYSTEM": "150POPC_150POPG_31572SOL_150SOD_298K", "SOFTWARE_VERSION": null, "FF": "Lipid17", "FF_SOURCE": "starting structure and lipid 17 parameters from https://zenodo.org/record/2585523#.Xbf0FC17FBx", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["gromacsFIXED.top"]], "TRAJECTORY_SIZE": 4953124108, "TRJLENGTH": 200020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 134016, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}, "POPG": {}}, "FORMFACTOR": {}}, "ID": 503, "path": "50a/869/50a869e592b5cb04f2139c462da1fd7814832acd/4416de72d1d15b560aef6adf7222ea774c90b53f/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.006346704670305606, "total": 0.006346704670305606}, "TotalQuality": {"headgroup": 0.00016358869233859985, "tails": 0.0, "total": 0.00016358869233859985}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 137004, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPG": {"NAME": "POPG", "COUNT": [44, 44], "MAPPING": "mappingPOPGcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [175, 175], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 26280, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 88, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "04/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3996952", "TRAJECTORY_SIZE": 7612055464, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 58, "path": "be6/5d5/be65d56aa0b9732c1f75b8e2de40133ac6c5f706/fe08222fa3d4cc603161b05233be0af37dd3cc8b/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.000804792864707181, "total": 0.000804792864707181}, "TotalQuality": {"headgroup": 5.029955404419881e-05, "tails": 0.0, "total": 5.029955404419881e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(1:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 128895, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}}, "FORMFACTOR": {}}, "FF_SOURCE": "NMRlipidsIV", "COMPOSITION": {"POPG": {"NAME": "PGR", "COUNT": [76, 74], "MAPPING": "mappingPOPGlipid17ecc.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [75, 75], "MAPPING": "mappingPOPClipid17ecc_POPCres.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 29865, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 150, "MAPPING": "mappingSODecc.yaml"}}, "TIMELEFTOUT": 15, "TRJLENGTH": 347500.0, "DATEOFRUNNING": "05/10/2021", "FF": "lipid17ecc", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3859339", "TRAJECTORY_SIZE": 8278576984, "TPR": [["topol.tpr"]], "TRJ": [["traj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 146, "path": "5e2/0fe/5e20fe22000d94eb54ce0e030c1dd2439796b331/839c970611cedad2e65068b6e412d84c12831ed6/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0007288054138408372, "total": 0.0007288054138408372}, "TotalQuality": {"headgroup": 4.555033836505232e-05, "tails": 0.0, "total": 4.555033836505232e-05}, "system": {"DOI": "10.5281/zenodo.3613573", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/, https://bitbucket.org/hseara/ions/", "FF_DATE": "??", "TRJ": [["PCPG_CA0.xtc"]], "TPR": [["PCPG_CA0.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [64, 64]}, "POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [64, 64]}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 12800}}, "TRAJECTORY_SIZE": 1340011568, "TRJLENGTH": 500100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 71936, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}, "POPG": {}}, "FORMFACTOR": {}}, "ID": 307, "path": "c74/6ca/c746ca52b71d685e53a802e8046e1253baf6af2b/8850a90345eb033df4ae3228c3b9fa1fbbe40162/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0013681984226884207, "total": 0.0013681984226884207}, "TotalQuality": {"headgroup": 3.5265827300036665e-05, "tails": 0.0, "total": 3.5265827300036665e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 136959, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "NMRlipidsIV", "COMPOSITION": {"POPG": {"NAME": "PGR", "COUNT": [44, 44], "MAPPING": "mappingPOPGlipid17ecc.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [175, 175], "MAPPING": "mappingPOPClipid17ecc_POPCres.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 26265, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 88, "MAPPING": "mappingSODecc.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "05/10/2021", "FF": "lipid17ecc", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3997154", "TRAJECTORY_SIZE": 7607903024, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 429, "path": "2b9/b0d/2b9b0d32b79cea2fe66a283bf52e9c1f648393e4/b9251450aa7886b4109908c1ada3d666a77ba77b/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0002977490802172787, "total": 0.0002977490802172787}, "TotalQuality": {"headgroup": 1.860931751357992e-05, "tails": 0.0, "total": 1.860931751357992e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(1:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 133800, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPG": {"NAME": "POPG", "COUNT": [75, 75], "MAPPING": "mappingPOPGcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [75, 75], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 31500, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 150, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3997116", "TRAJECTORY_SIZE": 7413293748, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 592, "path": "0c2/1a9/0c21a9be136ea0eb9df9e5c6cdc19f723a0af245/9ac73b6a98acb54a7a67a5d690794ad7f1e4a1d1/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0003512302701720698, "total": 0.0003512302701720698}, "TotalQuality": {"headgroup": 9.053091894445334e-06, "tails": 0.0, "total": 9.053091894445334e-06}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 136959, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "10.5281/zenodo.2585523", "COMPOSITION": {"POPG": {"NAME": "PGR", "MOLTYPE": "system2", "COUNT": [44, 44], "MAPPING": "mappingPOPGlipid17.yaml"}, "POPC": {"NAME": "PC", "MOLTYPE": "system1", "COUNT": [175, 175], "MAPPING": "mappingPOPClipid17.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 26265, "MAPPING": "mappingTIP3Pwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 88, "MAPPING": "mappingSODlipid17.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 350040.0, "DATEOFRUNNING": "03/10/2021", "FF": "lipid17", "SOFTWARE": "gromacs", "PREEQTIME": 50, "DOI": "10.5281/zenodo.3693681", "TRAJECTORY_SIZE": 4438480544, "TPR": [["topol.tpr"]], "TRJ": [["trajSKIP.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 317, "path": "25a/ce9/25ace931487aad89f9e755125358282fe99d8ea8/7ce1e2a0f5027d28b81cab28c850ef64d5c9aff5/"}}] \ No newline at end of file +[{"POPC": {"sn-1": 0.8708787941889814, "sn-2": 0.8472099470688109, "headgroup": 0.7625295260600282, "total": 0.8268727557726069}, "TotalQuality": {"headgroup": 0.7625295260600282, "tails": 0.8590443706288962, "total": 0.8268727557726069, "FFQuality": 0.15499999999999958}, "system": {"DOI": "10.5281/zenodo.6582985", "SOFTWARE": "gromacs", "TRJ": [["popchydr44_0-500ns.xtc"]], "TPR": [["analyze.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPC-OPLS3e.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 8859}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8859SOL_300K_run_with_demond_convert_gromacs", "SOFTWARE_VERSION": null, "FF": "OPLS3e", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["desmond_md_popc200lip500ns.cpt"]], "LOG": null, "TOP": [["desmond_md_popc200lip500ns-in_converted.top"]], "GRO": [["desmond_md_popc200lip500ns-in_converted.gro"]], "TRAJECTORY_SIZE": 9968773016, "TRJLENGTH": 4998.7000744864345, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53377, "DATEOFRUNNING": "29/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "WARNINGS": {"TIMESTEP": "incorrect"}, "ID": 1, "path": "692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/1f0e4272f1802217f3e07b5599a6011f2b7ddac7/"}}, {"POPC": {"sn-1": 0.8636132698448061, "sn-2": 0.8232205649532889, "headgroup": 0.6502645539684827, "total": 0.7790327962555259}, "TotalQuality": {"headgroup": 0.6502645539684827, "tails": 0.8434169173990476, "total": 0.7790327962555259, "FFQuality": 0.07800000000000029}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": "pre-2020", "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4880, "MAPPING": "mappingTIP3PwaterSlipids.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 13623499200, "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4352287", "DATEOFRUNNING": "12/10/2021", "TPR": [["purepopc.tpr"]], "TRJ": [["purepopccent.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 376, "path": "39b/eb6/39beb6ec9a40f78b9aaad0188ea679cdeeb83078/951177f7e152b408149e2ec4e16d660bccc94563/"}}, {"POPC": {"sn-1": 0.8418962526455982, "sn-2": 0.8230807898773321, "headgroup": 0.6097006097960284, "total": 0.7582258841063196}, "TotalQuality": {"headgroup": 0.6097006097960284, "tails": 0.8324885212614652, "total": 0.7582258841063196, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.166034", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "??", "FF_DATE": "??", "TRJ": [["popc00_T298_every100ps.xtc"]], "TPR": [["popc00_T298_every100ps.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 70, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [256, 256]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 23943}}, "TRAJECTORY_SIZE": 527345968, "TRJLENGTH": 100100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 140437, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 617, "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/"}}, {"POPC": {"sn-1": 0.6985135149524785, "sn-2": 0.9175487578630038, "headgroup": 0.5812157968264929, "total": 0.7324260232139918}, "TotalQuality": {"headgroup": 0.5812157968264929, "tails": 0.8080311364077412, "total": 0.7324260232139918, "FFQuality": 0.45499999999999985}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1095749956, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 696, "path": "a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/"}}, {"POPC": {"sn-1": 0.7008733814974387, "sn-2": 0.7550935357323754, "headgroup": 0.6958757385395111, "total": 0.7172808852564417}, "TotalQuality": {"headgroup": 0.6958757385395111, "tails": 0.727983458614907, "total": 0.7172808852564417, "FFQuality": 0.6450000000000011}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1096646056, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 658, "path": "7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/"}}, {"POPC": {"sn-1": 0.6967258578925505, "sn-2": 0.7554443946521349, "headgroup": 0.6313973875537857, "total": 0.6945225466994903}, "TotalQuality": {"headgroup": 0.6313973875537857, "tails": 0.7260851262723427, "total": 0.6945225466994903, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.3741793", "SOFTWARE": "gromacs", "TRJ": [["md_OK_100.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Milan Rodriguez, Paula; Fuchs, Patrick F.J.", "SYSTEM": "128POPC_5120SOL_300K", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI, the initial PDB file was modified to match MacRog nomenclature and atom order", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 594600152, "TRJLENGTH": 500100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 457, "path": "63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/"}}, {"POPC": {"sn-1": 0.6284562312631343, "sn-2": 0.8943727202817567, "headgroup": 0.5436974716429909, "total": 0.6888421410626272}, "TotalQuality": {"headgroup": 0.5436974716429909, "tails": 0.7614144757724455, "total": 0.6888421410626272, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270649488, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 708, "path": "8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/"}}, {"POPC": {"sn-1": 0.6825134754314172, "sn-2": 0.8560324666778583, "headgroup": 0.5147348566402931, "total": 0.6844269329165229}, "TotalQuality": {"headgroup": 0.5147348566402931, "tails": 0.7692729710546378, "total": 0.6844269329165229, "FFQuality": 0.22199999999999998}, "system": {"AUTHORS_CONTACT": "Fredrik Grote (fredrik.grote@mmk.su.se), Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)", "FF_DATE": "?/?/2020", "SYSTEM": "POPC bilayer 303 K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "F. Grote and A. P. Lyubartsev, J. Phys. Chem. B 2020, 124, 8784-8793", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/Downloads.html", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 100, "CPT": null, "TRJLENGTH": 268390.0, "TRAJECTORY_SIZE": 3245715512, "SOFTWARE_VERSION": "GROMACS 2019", "FF": "Slipids2020", "TOP": [["mix.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.4683633", "DATEOFRUNNING": "01/10/2021", "TPR": [["topol.tpr"]], "TRJ": [["md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 591, "path": "f58/356/f583561f9fdda76cba873d4a49d39f59818a0767/bde7de03e1e058c7b591ba99895bb94bfbe8a636/"}}, {"POPC": {"sn-1": 0.6515767521154648, "sn-2": 0.7299212955361012, "headgroup": 0.6712846859949648, "total": 0.6842609112155102}, "TotalQuality": {"headgroup": 0.6712846859949648, "tails": 0.690749023825783, "total": 0.6842609112155102, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 270803004, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 675, "path": "1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/"}}, {"POPC": {"sn-1": 0.7024336937524341, "sn-2": 0.7252897220046648, "headgroup": 0.6199334825068373, "total": 0.682552299421312}, "TotalQuality": {"headgroup": 0.6199334825068373, "tails": 0.7138617078785494, "total": 0.682552299421312, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.7061800", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCmacrogFUCHS.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "MacRog_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67109644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 674, "path": "e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/"}}, {"POPC": {"sn-1": 0.5370672942742803, "sn-2": 0.6898582199448001, "headgroup": 0.6989747799191783, "total": 0.6419667647127529}, "TotalQuality": {"headgroup": 0.6989747799191783, "tails": 0.6134627571095402, "total": 0.6419667647127529, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218044, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 462, "path": "417/57f/41757fcae2788b4acce2e9b601bfa7c768e8e7b0/fbeaaf46fef02433daa4c430bec6db90de985429/"}}, {"POPC": {"sn-1": 0.549503376601991, "sn-2": 0.829393543150745, "headgroup": 0.5376613012425476, "total": 0.6388527403317612}, "TotalQuality": {"headgroup": 0.5376613012425476, "tails": 0.6894484598763679, "total": 0.6388527403317612, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.7022749", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Slipids_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 67093756, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 664, "path": "3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/"}}, {"POPC": {"sn-1": 0.7810785112762797, "sn-2": 0.5762460559018193, "headgroup": 0.5172818790208845, "total": 0.6248688153996612}, "TotalQuality": {"headgroup": 0.5172818790208845, "tails": 0.6786622835890495, "total": 0.6248688153996612, "FFQuality": 0.42200000000000015}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc1ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2215779748, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 748, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/"}}, {"POPC": {"sn-1": 0.5060580861623903, "sn-2": 0.6641376709851813, "headgroup": 0.6798503745972617, "total": 0.6166820439149444}, "TotalQuality": {"headgroup": 0.6798503745972617, "tails": 0.5850978785737858, "total": 0.6166820439149444, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207218516, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 554, "path": "764/ddd/764dddf7870cc2563bdb74f5b2812b1004ecb63b/bdd86df237be0af314ed4de8ddeb90252d3636af/"}}, {"POPC": {"sn-1": 0.525441005507562, "sn-2": 0.6399471560751602, "headgroup": 0.6823386067652367, "total": 0.615908922782653}, "TotalQuality": {"headgroup": 0.6823386067652367, "tails": 0.5826940807913611, "total": 0.615908922782653, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v3", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207248740, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v3_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 361, "path": "6d5/131/6d5131733214a5cdb69b1fa19d5e18a4b6694320/fac5ed76c777849ada7cde50ca64a6e06f0af9bc/"}}, {"POPC": {"sn-1": 0.4793111643973855, "sn-2": 0.7218268071864143, "headgroup": 0.6418149808803848, "total": 0.6143176508213949}, "TotalQuality": {"headgroup": 0.6418149808803848, "tails": 0.6005689857918999, "total": 0.6143176508213949, "FFQuality": 0.545000000000001}, "system": {"DOI": "10.5281/zenodo.13498", "SOFTWARE": "gromacs", "TRJ": [["50WperL_40ns.xtc"]], "TPR": [["50.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 14400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "288POPC_14400SOL_298K", "SOFTWARE_VERSION": "4.5.5", "FF": "MacRog", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 1204937780, "TRJLENGTH": 40010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 81792, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 63, "path": "6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/"}}, {"POPC": {"sn-1": 0.4823450803434129, "sn-2": 0.6733127928381457, "headgroup": 0.6831924556324407, "total": 0.6129501096046664}, "TotalQuality": {"headgroup": 0.6831924556324407, "tails": 0.5778289365907793, "total": 0.6129501096046664, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207232304, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 98, "path": "74f/eeb/74feeb08b7b5b2dcf54639ef1c51b9d2c4731c81/17067c369e136d719304061da5b010059645e3bf/"}}, {"POPC": {"sn-1": 0.5092221294614236, "sn-2": 0.6500751596813316, "headgroup": 0.6693622786733372, "total": 0.6095531892720308}, "TotalQuality": {"headgroup": 0.6693622786733372, "tails": 0.5796486445713775, "total": 0.6095531892720308, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091851556, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 224, "path": "256/b0c/256b0c2225ce6947b66b5a32c878ab4a46eb4e1a/ac93914e3714a2bb315ba4bf75c9b4b3f9db6607/"}}, {"POPC": {"sn-1": 0.7435965397878104, "sn-2": 0.4175893184737945, "headgroup": 0.6489617047015016, "total": 0.6033825209877022}, "TotalQuality": {"headgroup": 0.6489617047015016, "tails": 0.5805929291308024, "total": 0.6033825209877022, "FFQuality": 0.5549999999999999}, "system": {"DOI": "10.5281/zenodo.3335503", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_SPCE_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_SPCE_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "SPCE", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_SPCE_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_SPCE_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_SPCE_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2022717280, "TRJLENGTH": 300020.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "02/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 573, "path": "995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/"}}, {"POPC": {"sn-1": 0.4669312035575053, "sn-2": 0.6519015813231679, "headgroup": 0.686139144130617, "total": 0.6016573096704301}, "TotalQuality": {"headgroup": 0.686139144130617, "tails": 0.5594163924403366, "total": 0.6016573096704301, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_8A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091855732, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 281, "path": "225/02e/22502e7ac9fc0c6b000bbaf11c853b15aea4da61/71e868c8cfd294df5b3678d9ce7401621825d218/"}}, {"POPC": {"sn-1": 0.6008235148072287, "sn-2": 0.5733148488483952, "headgroup": 0.6289550445672022, "total": 0.6010311360742754}, "TotalQuality": {"headgroup": 0.6289550445672022, "tails": 0.587069181827812, "total": 0.6010311360742754, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc3ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217463352, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 752, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/"}}, {"POPC": {"sn-1": 0.774359261923151, "sn-2": 0.5506089043437138, "headgroup": 0.47059544041797063, "total": 0.5985212022282785}, "TotalQuality": {"headgroup": 0.47059544041797063, "tails": 0.6624840831334324, "total": 0.5985212022282785, "FFQuality": 0.14500000000000068}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_S", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "TRAJECTORY_SIZE": 65954432, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 715, "path": "565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/"}}, {"POPC": {"sn-1": 0.7261071037843635, "sn-2": 0.4482255644523896, "headgroup": 0.5907176459190115, "total": 0.5883501047185883}, "TotalQuality": {"headgroup": 0.5907176459190115, "tails": 0.5871663341183766, "total": 0.5883501047185883, "FFQuality": 1.755000000000001}, "system": {"DOI": "10.5281/zenodo.8299506", "SOFTWARE": "gromacs", "TRJ": [["PurePOPC_md.xtc"]], "TPR": [["PurePOPC_md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Frankel, Patrick", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 4708052932, "TRJLENGTH": 200005.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "01/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 761, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/"}}, {"POPC": {"sn-1": 0.6679042147478569, "sn-2": 0.4890189915313359, "headgroup": 0.5948170708760725, "total": 0.5839134257184218}, "TotalQuality": {"headgroup": 0.5948170708760725, "tails": 0.5784616031395964, "total": 0.5839134257184218, "FFQuality": 2.0550000000000015}, "system": {"DOI": "10.5281/zenodo.8411425", "SOFTWARE": "gromacs", "TRJ": [["md.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 300.0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCsage.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3P", "MAPPING": "mappingTIP3PwaterSage.yaml", "COUNT": 5000}}, "DIR_WRK": "/Users/patrickfrankel/Desktop/lipid_database/Databank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Patrick Frankel", "SYSTEM": "POPC_128_OPENFF_300K", "FF": "OpenFF", "FF_SOURCE": "https://docs.openforcefield.org/en/latest/", "FF_DATE": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 2354061808, "TRJLENGTH": 200010.0, "NUMBER_OF_ATOMS": 32152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 792, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "path": "d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/"}}, {"POPC": {"sn-1": 0.860935606421904, "sn-2": 0.5543768698710054, "headgroup": 0.5765675618815195, "total": 0.6639600127248096}, "TotalQuality": {"headgroup": 0.5067488336849292, "tails": 0.6219634905584075, "total": 0.5835586049339148, "FFQuality": 0.6452499999999972}, "system": {"DOI": "10.5281/zenodo.3870998", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [73, 47]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "120POPC_8CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 211099824, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28576, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 566, "path": "c85/989/c859898a52a7f5008ecdaa6543f04b293ed846be/1c422966f33deaa912c3b8cc38f39115b4e0e3a4/"}}, {"DOPC": {"sn-1": 0.6013740565327815, "sn-2": 0.5439166398708464, "headgroup": 0.5987732460242374, "total": 0.5813546474759551}, "TotalQuality": {"headgroup": 0.5987732460242374, "tails": 0.5726453482018139, "total": 0.5813546474759551}, "system": {"DOI": "10.5281/zenodo.7604681", "SOFTWARE": "openMM", "TRJ": [["unwrapped_all_fixed_dt.xtc"]], "PDB": [["last_frame.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"DOPC": {"NAME": "DOPC", "MAPPING": "mappingDOPCcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "DOPC_nosalt_at_303K_with_AMOEBA", "SOFTWARE_VERSION": "v7.5.1", "FF": "AMOEBA", "FF_SOURCE": "OpenMM version https://github.com/Inniag/openmm-scripts-amoeba used in publication https://doi.org/10.1021/jacs.0c02394, original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "TRAJECTORY_SIZE": 1373734948, "TRJLENGTH": 201600.0, "NUMBER_OF_ATOMS": 18576, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"DOPC": {"unpublished/ferreiraDOPC": "unpublished/ferreiraDOPC/1"}}, "FORMFACTOR": {}}, "ID": 742, "path": "ce7/224/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/ce72249ff227687a3a83f82cde8c3aeaf0da0b9e/"}}, {"POPC": {"sn-1": 0.7348769072139508, "sn-2": 0.4703834463675513, "headgroup": 0.5313042654587101, "total": 0.5788548730134041}, "TotalQuality": {"headgroup": 0.5313042654587101, "tails": 0.602630176790751, "total": 0.5788548730134041, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_medium.xtc"]], "TPR": [["CHOL0_medium.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_M", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_medium.cpt"]], "LOG": null, "TOP": [["CHOL0_medium.top"]], "TRAJECTORY_SIZE": 267549644, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 657, "path": "7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/"}}, {"POPC": {"sn-1": 0.878720484990951, "sn-2": 0.8421509752170488, "headgroup": 0.009316585188385029, "total": 0.5767293484654616}, "TotalQuality": {"headgroup": 0.009316585188385029, "tails": 0.860435730104, "total": 0.5767293484654616, "FFQuality": 0.9450000000000014}, "system": {"DOI": "10.5281/zenodo.1402417", "SOFTWARE": "gromacs", "TRJ": [["md_dt100_OK_centered.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "UNITEDATOM_DICT": {"POPC": "Berger_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10342}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1101/2020.11.09.374850", "AUTHORS_CONTACT": "Bacle Am\u00e9lie; Fuchs Patrick F.J.", "SYSTEM": "256POPC_10342SOL_300K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["start.gro"]], "TRAJECTORY_SIZE": 489830056, "TRJLENGTH": 300100.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 44338, "DATEOFRUNNING": "16/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 115, "path": "b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/"}}, {"POPC": {"sn-1": 0.7118540720787985, "sn-2": 0.45731999598916395, "headgroup": 0.5441118656582703, "total": 0.5710953112420776}, "TotalQuality": {"headgroup": 0.5441118656582703, "tails": 0.5845870340339812, "total": 0.5710953112420776, "FFQuality": 0.24500000000000077}, "system": {"DOI": "10.5281/zenodo.6992065", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_large.xtc"]], "TPR": [["CHOL0_large.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TP3", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "Lipid17_POPC_L", "SOFTWARE_VERSION": 2021, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_large.cpt"]], "LOG": null, "TOP": [["CHOL0_large.top"]], "TRAJECTORY_SIZE": 1086445400, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 684, "path": "a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/"}}, {"POPC": {"sn-1": 0.7311684977811739, "sn-2": 0.4072137472589558, "headgroup": 0.5625450276334836, "total": 0.5669757575578711}, "TotalQuality": {"headgroup": 0.5625450276334836, "tails": 0.5691911225200649, "total": 0.5669757575578711, "FFQuality": 0.021999999999999797}, "system": {"DOI": "10.5281/zenodo.12767", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 2234}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "72POPC_2234SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "TRAJECTORY_SIZE": 1962992520, "TRJLENGTH": 50010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 16350, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 154, "path": "eb4/ab4/eb4ab41fb73a8dfefe1cda75ecc5b036a169f04b/2e9d5a4f3e0a953aa3855e2470ebc83fb0a54dd7/"}}, {"POPC": {"sn-1": 0.4092506885005821, "sn-2": 0.60393530761107, "headgroup": 0.6718898756183737, "total": 0.561691957243342}, "TotalQuality": {"headgroup": 0.6718898756183737, "tails": 0.506592998055826, "total": 0.561691957243342, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122POPC_4880SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 30988, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4880, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 9516947148, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc.tpr"]], "TRJ": [["popc.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 433, "path": "5fc/43a/5fc43ad145381cb3771e74353a36856ff8e65d2f/a17d97babec638e6f00c218e2582afa04e6ae5d4/"}}, {"POPE": {"sn-1": 0.7996066441060121, "sn-2": 0.5781996642804713, "headgroup": 0.29736958446748435, "total": 0.558391964284656}, "TotalQuality": {"headgroup": 0.29736958446748435, "tails": 0.6889031541932418, "total": 0.558391964284656, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope3ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2160856316, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 747, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "ef4/520/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/ef45203f9f3dec57f2dcffb6fee9b51fe9447f08/"}}, {"POPC": {"sn-1": 0.43080916026657096, "sn-2": 0.5516555625831702, "headgroup": 0.6922261392259066, "total": 0.5582302873585493}, "TotalQuality": {"headgroup": 0.6922261392259066, "tails": 0.4912323614248706, "total": 0.5582302873585493, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207239596, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 123, "path": "bcf/4b1/bcf4b194b7312e8a2e8001a271bc4e6f1a7ec02d/23bf9b7088bceeb0d6a99884d4bc9acfd8dd60c4/"}}, {"POPC": {"sn-1": 0.4220413607082264, "sn-2": 0.5730426659740354, "headgroup": 0.6775658276517832, "total": 0.5575499514446817}, "TotalQuality": {"headgroup": 0.6775658276517832, "tails": 0.4975420133411309, "total": 0.5575499514446817, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207241656, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 99, "path": "bd9/801/bd98012f8548b7c22429790489240ca0e79aeb83/0fd7285aeef1d21f45deec3262aa06cd18f50df5/"}}, {"POPC": {"sn-1": 0.7649770617868402, "sn-2": 0.8866428019676881, "headgroup": 0.011239278501510883, "total": 0.5542863807520131}, "TotalQuality": {"headgroup": 0.011239278501510883, "tails": 0.8258099318772641, "total": 0.5542863807520131, "FFQuality": 0.878000000000001}, "system": {"AUTHORS_CONTACT": "Hanne Antila ()", "FF_DATE": "?/?/????", "SYSTEM": "Berger_POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "UNITEDATOM_DICT": null, "PUBLICATION": "??", "NUMBER_OF_ATOMS": 65330, "FFSOL": "SPC", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "https://zenodo.org/record/1402417/", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 10342, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 100, "TRJLENGTH": 1200010.0, "TRAJECTORY_SIZE": 29078150944, "SOFTWARE_VERSION": "Gpu_version_2020.1", "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.4537207", "DATEOFRUNNING": "01/10/2021", "TPR": [["protonated.tpr"]], "TRJ": [["prottraj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 151, "path": "102/dfa/102dfa390326acd775347b1d703ccfa85e033cd8/1ad80d5d253e861f01d8f16e0d1590c6ef962916/"}}, {"POPC": {"sn-1": 0.4099528314222099, "sn-2": 0.5743260814738793, "headgroup": 0.6736515194711639, "total": 0.552643477455751}, "TotalQuality": {"headgroup": 0.6736515194711639, "tails": 0.4921394564480446, "total": 0.552643477455751, "FFQuality": 1.0220000000000007}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091892540, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v2.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v2_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 310, "path": "5d3/ea3/5d3ea34ae3507e1e3332ae8796a6e9de530fd8e0/88949910e27ce2d96c8bb232b2b7647236920e31/"}}, {"POPC": {"sn-1": 0.411746825021758, "sn-2": 0.5664888978826771, "headgroup": 0.6649023942169509, "total": 0.5477127057071286}, "TotalQuality": {"headgroup": 0.6649023942169509, "tails": 0.4891178614522176, "total": 0.5477127057071286, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207254544, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_from_JM_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 70, "path": "d87/a78/d87a78ec32678473762aebb21acac182b28dd9dc/f03ec6ba87add363b18d0fff9c03213bcafa3753/"}}, {"POPC": {"sn-1": 0.8315358516076383, "sn-2": 0.7838748436364104, "headgroup": 0.02439075020876, "total": 0.5466004818176029}, "TotalQuality": {"headgroup": 0.02439075020876, "tails": 0.8077053476220244, "total": 0.5466004818176029, "FFQuality": 1.0450000000000015}, "system": {"AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "FF_DATE": "?/?/????", "SYSTEM": "POPC_T298K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA"}, "PUBLICATION": "Ferreira et al. Phys. Chem. Chem. Phys., 2013,15, 1976-1989", "FFSOL": "SPC", "NUMBER_OF_ATOMS": 28526, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads", "COMPOSITION": {"POPC": {"NAME": "PLA", "COUNT": [64, 64], "MAPPING": "mappingPOPCberger.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 7290, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 50010.0, "TRAJECTORY_SIZE": 3424404744, "SOFTWARE_VERSION": 4.5, "FF": "Berger", "SOFTWARE": "gromacs", "PREEQTIME": 270, "DOI": "10.5281/zenodo.4643875", "DATEOFRUNNING": "01/10/2021", "TPR": [["popc407.tpr"]], "TRJ": [["traj.trr"]], "TOP": [["topol.top"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 497, "path": "b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/"}}, {"POPC": {"sn-1": 0.5379921639420613, "sn-2": 0.43384854980633947, "headgroup": 0.647259036159231, "total": 0.5396999166358772}, "TotalQuality": {"headgroup": 0.647259036159231, "tails": 0.4859203568742004, "total": 0.5396999166358772, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.1118980", "SOFTWARE": "gromacs", "TRJ": [["sim_ECC-POPC_OPC3_noIons-ref_300K.xtc"]], "TPR": [["sim_ECC-POPC_OPC3_noIons-ref_300K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 6400}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "128POPC_6400SOL_300K_OPC3model", "SOFTWARE_VERSION": "5.1.4", "FF": "ECC-lipids", "FFSOL": "OPC3", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["sim_ECC-POPC_OPC3_noIons-ref_300K.cpt"]], "LOG": null, "TOP": [["sim_ECC-POPC_OPC3_noIons-ref_300K.top"]], "GRO": [["sim_ECC-POPC_OPC3_noIons-ref_300K.gro"]], "TRAJECTORY_SIZE": 2018076352, "TRJLENGTH": 300000.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 36352, "DATEOFRUNNING": "10/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 43, "path": "821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/"}}, {"POPC": {"sn-1": 0.39907407380517085, "sn-2": 0.5336123868723649, "headgroup": 0.6820185174176149, "total": 0.5382349926983836}, "TotalQuality": {"headgroup": 0.6820185174176149, "tails": 0.4663432303387679, "total": 0.5382349926983836, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_5120SOL_8A-switch_v4", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1207242644, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164206", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_8A-switch_from_JM_v4_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 301, "path": "bfa/add/bfaadd3db34555a7cb9c66667493f5b534350c7d/3932a021491cd526f760fe7b872b92c780a4cddc/"}}, {"POPE": {"sn-1": 0.8262972864683011, "sn-2": 0.47573271770193787, "headgroup": 0.29488290680083373, "total": 0.5323043036570243}, "TotalQuality": {"headgroup": 0.29488290680083373, "tails": 0.6510150020851195, "total": 0.5323043036570243, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.3237754", "SOFTWARE": "gromacs", "TRJ": [["total_4_500.xtc"]], "TPR": [["md_0.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPAP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_AP.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "ANTONIO PEON", "SYSTEM": "500POPE_25000SOL_310K_GROMOS-CKP", "SOFTWARE_VERSION": 2018.3, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["conf.gro"]], "TRAJECTORY_SIZE": 3737642988, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "13/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 400, "path": "a83/e44/a83e446866beb4a5e1e267bb24e5544f97b7219c/af8a05f5ae6178825d417dfef0197fcb823796ff/"}}, {"POPE": {"sn-1": 0.7405242828815568, "sn-2": 0.5575849838363844, "headgroup": 0.2955910174916882, "total": 0.5312334280698765}, "TotalQuality": {"headgroup": 0.2955910174916882, "tails": 0.6490546333589706, "total": 0.5312334280698765, "FFQuality": 0.20000000000000018}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope2ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2163713604, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 750, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "6a1/bbc/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72/"}}, {"POPC": {"sn-1": 0.4060751473623207, "sn-2": 0.4858766117404586, "headgroup": 0.6737721778392651, "total": 0.5219079789806814}, "TotalQuality": {"headgroup": 0.6737721778392651, "tails": 0.4459758795513896, "total": 0.5219079789806814, "FFQuality": 1.1220000000000008}, "system": {"AUTHORS_CONTACT": "Piggot, Thomas", "FF_DATE": null, "SYSTEM": "128POPC_4040SOL_10A-switch_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29272, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4040, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 500050.0, "TRAJECTORY_SIZE": 1091881264, "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.164203", "DATEOFRUNNING": "04/10/2021", "TPR": [["for-md_CHARMM36_GMX506_POPC_10A-switch_v1.tpr"]], "TRJ": [["md_CHARMM36_GMX506_POPC_10A-switch_v1_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 541, "path": "743/c36/743c36ad0b4bad2cd26b7abd2ff584f49613424e/dcb93acdf33d8c5ac48ade40e4563f0842c3aa9e/"}}, {"POPE": {"sn-1": 0.791393751404228, "sn-2": 0.7668437556771703, "headgroup": 0.006299431639673099, "total": 0.5215123129070238}, "TotalQuality": {"headgroup": 0.006299431639673099, "tails": 0.7791187535406991, "total": 0.5215123129070238, "FFQuality": 0.10000000000000009}, "system": {"DOI": "10.5281/zenodo.3231342", "SOFTWARE": "gromacs", "TRJ": [["pope_slipid_400_500_pbc.xtc"]], "TPR": [["topol.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Peon, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2018.3, "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": [["pope_slipid_500ns_pbc.gro"]], "TRAJECTORY_SIZE": 5088142524, "TRJLENGTH": 100010.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "27/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 414, "path": "415/930/41593025f50adfceb2c888fed44afe0b1b7fe8da/34bafde4722aae82cc5972f9e30a54065d67159a/"}}, {"POPE": {"sn-1": 0.65878334711323, "sn-2": 0.709308331072225, "headgroup": 0.18339507008506867, "total": 0.5171622494235079}, "TotalQuality": {"headgroup": 0.18339507008506867, "tails": 0.6840458390927275, "total": 0.5171622494235079}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v1_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v1", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v1.gro"]], "TRAJECTORY_SIZE": 1272324484, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 86, "path": "f7d/d0c/f7dd0ccee0149dc3104b9b31f6f8966d45c2d520/8b79c7ddba192facb419ac449b28d32804d9f882/"}}, {"POPC": {"sn-1": 0.396009644198466, "sn-2": 0.48199612752737386, "headgroup": 0.6654416524242291, "total": 0.5144824747166896}, "TotalQuality": {"headgroup": 0.6654416524242291, "tails": 0.4390028858629199, "total": 0.5144824747166896, "FFQuality": 1.1220000000000008}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 5120, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["traj_comp.xtc"]], "TIMELEFTOUT": 20, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3474863", "TRAJECTORY_SIZE": 6035770840, "TPR": [["mdrun.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 500010.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 428, "path": "b4f/866/b4f866c0dabffa6cd891e91841591d46590f34aa/a231c358dd8c0b7bb4cf558ccdbf022373354a9a/"}}, {"POPE": {"sn-1": 0.8688049932836277, "sn-2": 0.5714501743469143, "headgroup": 0.10205439448148644, "total": 0.5141031873706762}, "TotalQuality": {"headgroup": 0.10205439448148644, "tails": 0.720127583815271, "total": 0.5141031873706762}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237168772, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 29, "path": "ca4/038/ca403878babec6f48159c1355f202089c0fd7fc0/81adbfa5c49ae97cb93b9bbe06fa673662c1a44a/"}}, {"POPC": {"sn-1": 0.41168254116810904, "sn-2": 0.4350470456778178, "headgroup": 0.6858588261062053, "total": 0.5108628043173774}, "TotalQuality": {"headgroup": 0.6858588261062053, "tails": 0.4233647934229634, "total": 0.5108628043173774, "FFQuality": 1.1220000000000008}, "system": {"DOI": "10.5281/zenodo.3434396", "SOFTWARE": "gromacs", "TRJ": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.xtc"]], "TPR": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Nencini, Ricky", "SYSTEM": "200POPC_9000SOL_303K_noNBFIX", "SOFTWARE_VERSION": null, "FF": "CHARMM36 noNBFIX", "FFSOL": "TIP3P", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.cpt"]], "LOG": [["original_CHARMM36_303K_TIP3P_CHARMMS_ions_no_ions.log"]], "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 591921152, "TRJLENGTH": 297500.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 53800, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 90, "path": "f31/0bd/f310bd1589844f2402c3096357d1ba41b57d8829/07ade0eade753c9826df16a5e5707e5db67f44d8/"}}, {"POPE": {"sn-1": 0.8591030201428288, "sn-2": 0.5695665435757574, "headgroup": 0.10120565384340914, "total": 0.5099584058539984}, "TotalQuality": {"headgroup": 0.10120565384340914, "tails": 0.7143347818592931, "total": 0.5099584058539984}, "system": {"DOI": "10.5281/zenodo.1293813", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_Slipids_CORRECT_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_13460SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEslipids.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 13460}}, "TRAJECTORY_SIZE": 1237208392, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 82380, "DATEOFRUNNING": "29/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "WARNINGS": {"PBC": "hexagonal-box"}, "ID": 74, "path": "ba8/888/ba888896d74d078c25b29ae4c106c0096146205f/7ac0f9ece8f6b64afaefad36e542a4162bac4b33/"}}, {"POPC": {"sn-1": 0.4895383353645429, "sn-2": 0.5320720124448228, "headgroup": 0.5026965249099482, "total": 0.508102290906438}, "TotalQuality": {"headgroup": 0.5026965249099482, "tails": 0.5108051739046828, "total": 0.508102290906438, "FFQuality": 0.8220000000000005}, "system": {"DOI": "10.5281/zenodo.7916287", "SOFTWARE": "openMM", "TRJ": [["popc2ns.xtc"]], "PDB": [["popc72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmmPolarizable2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2239}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPC_CHARMMdrude2023_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2217716996, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 25163, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 749, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "path": "fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/"}}, {"POPS": {"sn-1": 0.6378277584214004, "sn-2": 0.6865909363391077, "headgroup": 0.161393286709249, "total": 0.495270660489919}, "TotalQuality": {"headgroup": 0.161393286709249, "tails": 0.662209347380254, "total": 0.495270660489919, "FFQuality": 0.40000000000000036}, "system": {"DOI": "10.5281/zenodo.1488094", "SOFTWARE": "gromacs", "TRJ": [["ECClipids_purePOPS_298K.xtc"]], "TPR": [["ECClipids_purePOPS_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K_ECC-lipid", "SOFTWARE_VERSION": 2018.0, "FF": "ECC-lipids, SPC water model, ECC-ions", "FF_SOURCE": "https://github.com/jmelcr/ecc_lipids", "FF_DATE": null, "CPT": [["ECClipids_purePOPS_298K.cpt"]], "LOG": null, "TOP": [["ECClipids_purePOPS_298K.top"]], "GRO": [["ECClipids_purePOPS_298K.gro"]], "TRAJECTORY_SIZE": 3670357092, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 443, "path": "a33/b16/a33b16c62911e46c6cfeffc5c1cbf9eeb548da67/c8e02bee0bb725a95396e3d471060434dba329e6/"}}, {"POPC": {"sn-1": 0.354144040309995, "sn-2": 0.47933283528381715, "headgroup": 0.6473793753840387, "total": 0.4936187503259503}, "TotalQuality": {"headgroup": 0.6473793753840387, "tails": 0.4167384377969061, "total": 0.4936187503259503, "FFQuality": 1.2220000000000009}, "system": {"AUTHORS_CONTACT": "Martinez-Seara, Hector", "FF_DATE": null, "SYSTEM": "72POPC_2239SOL_303K_rmcomm_leaflets", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 16365, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "CHARMM-GUI v1.6", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2239, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.cpt"]], "TRJLENGTH": 500100.0, "TRAJECTORY_SIZE": 303543904, "SOFTWARE_VERSION": "5.0.4", "FF": "CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)", "TOP": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.top"]], "PREEQTIME": 0, "DOI": "10.5281/zenodo.1009607", "DATEOFRUNNING": "12/10/2021", "TPR": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.tpr"]], "TRJ": [["POPC_72_303K_rmcomm_leaflets_low_hydration_md.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 144, "path": "7cf/9df/7cf9df0cc6fe319d93e3f5635b2c6b517513cbf5/b1e8bdfc572caaf640f503bff2726ed0a1a793a3/"}}, {"POPE": {"sn-1": 0.7653162917238853, "sn-2": 0.49045854169226166, "headgroup": 0.21904187232997024, "total": 0.4916055685820391}, "TotalQuality": {"headgroup": 0.21904187232997024, "tails": 0.6278874167080735, "total": 0.4916055685820391}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v1_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v1.gro"]], "TRAJECTORY_SIZE": 5150544444, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 328, "path": "715/726/715726bb53690ba703a42499cdcb3d3d75a3638d/9f2ead75cff9dd55b3b747d888f19451b5f7b18d/"}}, {"POPE": {"sn-1": 0.520429148213163, "sn-2": 0.7211047480044103, "headgroup": 0.20072665661493358, "total": 0.48075351761083557}, "TotalQuality": {"headgroup": 0.20072665661493358, "tails": 0.6207669481087866, "total": 0.48075351761083557}, "system": {"DOI": "10.5281/zenodo.1293762", "SOFTWARE": "gromacs", "TRJ": [["md-pope_43A1-S3_313K_v2_100-200ns.xtc"]], "TPR": [["for-md-pope_43A1-S3_313K_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOS43A1-S3_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS43A1-S3.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_v2", "SOFTWARE_VERSION": "4.0.7", "FF": "GROMOS 43A1-S3", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-pope_43A1-S3_313K_v2.gro"]], "TRAJECTORY_SIZE": 1272479824, "TRJLENGTH": 100005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "24/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 349, "path": "657/ec5/657ec589ab054232ea119adfa859e9ea685248fd/3f83910c14748e23837449d33e97da2450ba16a5/"}}, {"POPC": {"sn-1": 0.3588002135981069, "sn-2": 0.40177512197730364, "headgroup": 0.6715931270216368, "total": 0.47738948753234905}, "TotalQuality": {"headgroup": 0.6715931270216368, "tails": 0.3802876677877053, "total": 0.47738948753234905, "FFQuality": 1.2550000000000006}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T300K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 63605, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9767, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TRJ": [["md_dt100_OK_centered.xtc"]], "TIMELEFTOUT": 50, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.1306800", "TRAJECTORY_SIZE": 702797300, "TPR": [["md.tpr"]], "POT": "K", "TEMPERATURE": 300.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 300100.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 558, "path": "a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/"}}, {"POPE": {"sn-1": 0.5996732462086247, "sn-2": 0.5413438807961826, "headgroup": 0.2843558067740622, "total": 0.4751243112596231}, "TotalQuality": {"headgroup": 0.2843558067740622, "tails": 0.5705085635024036, "total": 0.4751243112596231, "FFQuality": 0.0}, "system": {"DOI": "10.5281/zenodo.7916494", "SOFTWARE": "openMM", "TRJ": [["pope1ns.xtc"]], "PDB": [["pope72_drude.psf"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 308, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude2023.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 2304}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "POPE_CHARMMdrude2023_308K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude polarizable2023", "FF_SOURCE": null, "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2165751444, "TRJLENGTH": 200000.0, "NUMBER_OF_ATOMS": 24624, "DATEOFRUNNING": "11/05/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 751, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "7f1/f10/7f1f101895eed0e5b5344166106a5710ce18a82c/7f1f101895eed0e5b5344166106a5710ce18a82c/"}}, {"POPC": {"sn-1": 0.37040273101027243, "sn-2": 0.3824518158975262, "headgroup": 0.6666608918231535, "total": 0.47317181291031735}, "TotalQuality": {"headgroup": 0.6666608918231535, "tails": 0.3764272734538993, "total": 0.47317181291031735, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_l.xtc"]], "TPR": [["POPC_l.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [512, 512]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 51200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_L", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_l.cpt"]], "LOG": null, "TOP": [["POPC_l.top"]], "TRAJECTORY_SIZE": 1087448640, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 290816, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 701, "path": "289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/"}}, {"POPC": {"sn-1": 0.34568601432542073, "sn-2": 0.39620797607857694, "headgroup": 0.6771446588856886, "total": 0.4730128830965621}, "TotalQuality": {"headgroup": 0.6771446588856886, "tails": 0.3709469952019988, "total": 0.4730128830965621, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.6336691", "SOFTWARE": "gromacs", "TRJ": [["centered-40-500ns.xtc"]], "TPR": [["production.tpr"]], "PREEQTIME": 40, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 8880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Lindstr\u00f6m", "SYSTEM": "200POPC_8880SOL_300K", "SOFTWARE_VERSION": 2019.5, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "GRO": null, "TRAJECTORY_SIZE": 9042621000, "TRJLENGTH": 460010.0, "TEMPERATURE": 300.0, "NUMBER_OF_ATOMS": 53440, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 164, "path": "ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/"}}, {"POPE": {"sn-1": 0.6295424173294182, "sn-2": 0.49069530595519084, "headgroup": 0.2688238324248127, "total": 0.46302051856980725}, "TotalQuality": {"headgroup": 0.2688238324248127, "tails": 0.5601188616423045, "total": 0.46302051856980725}, "system": {"DOI": "10.5281/zenodo.1293932", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_CKP_new_NH3_PME_verlet_v2_100-500ns.xtc"]], "TPR": [["for-md_POPE_CKP_new_NH3_PME_verlet_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "GROMOSCKPTP_POPE"}, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEGROMOS_CKP_TP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPE_3552SOL_313K_GROMOS-CKP_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "GROMOS-CKP", "FF_SOURCE": "https://pubs.acs.org/doi/abs/10.1021/jp207013v", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_CKP_new_NH3_PME_verlet_v2.gro"]], "TRAJECTORY_SIZE": 5150197580, "TRJLENGTH": 400005.0, "TEMPERATURE": 313.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "06/05/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {}}, "FORMFACTOR": {}}, "ID": 482, "path": "114/cc9/114cc9ae4f4b01297f994c101dd9a51bbe31b2ac/d09e087de242ec64b3d024b8c4e087f4f8cc2022/"}}, {"POPC": {"sn-1": 0.3311453779884296, "sn-2": 0.3557914742432265, "headgroup": 0.6571367795052931, "total": 0.44802454391231644}, "TotalQuality": {"headgroup": 0.6571367795052931, "tails": 0.34346842611582806, "total": 0.44802454391231644, "FFQuality": 1.2550000000000006}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_m.xtc"]], "TPR": [["POPC_m.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 12800}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_M", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_m.cpt"]], "LOG": null, "TOP": [["POPC_m.top"]], "TRAJECTORY_SIZE": 267767848, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 72704, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 710, "path": "fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/"}}, {"POPC": {"sn-1": 0.2915488119579977, "sn-2": 0.528512948100503, "headgroup": 0.5203498991291883, "total": 0.4468038863958963}, "TotalQuality": {"headgroup": 0.5203498991291883, "tails": 0.41003088002925037, "total": 0.4468038863958963, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.7607436", "SOFTWARE": "openMM", "TRJ": [["wrapped_full.xtc"]], "PDB": [["step5.pdb"]], "PREEQTIME": 100, "TIMELEFTOUT": 100, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POP", "MAPPING": "mappingPOPCcharmmPolarizable.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SWM", "MAPPING": "mappingSWM4water.yaml", "COUNT": 6400}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Kav, Batuhan", "SYSTEM": "64POPC_6400SOL_303K", "SOFTWARE_VERSION": "7.5.0", "FF": "Charmm-Drude", "FF_SOURCE": null, "FF_DATE": "2021-02-23", "CHK": [["step5.chk"]], "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 12748843028, "TRJLENGTH": 500000.0, "NUMBER_OF_ATOMS": 56832, "DATEOFRUNNING": "08/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 734, "path": "e97/2fb/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/e972fb7afc0ab78c7004c0971d5055b2a0cdc51f/"}}, {"POPE": {"sn-1": 0.5214772413154765, "sn-2": 0.2718539882856447, "headgroup": 0.5386091935287269, "total": 0.4439801410432827}, "TotalQuality": {"headgroup": 0.5386091935287269, "tails": 0.3966656148005606, "total": 0.4439801410432827, "FFQuality": 1.2999999999999985}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPE_310K", "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 35280, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"SOL": {"NAME": "TIP3", "COUNT": 5760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [72, 72], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 50, "TRJLENGTH": 500100.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.2641987", "TRAJECTORY_SIZE": 654088256, "TPR": [["POPE_C36_310K.tpr"]], "TRJ": [["POPE_C36_310K.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 430, "path": "2d4/61b/2d461bc9d828af155146162ef42438974e4cbeaf/c8ce4cc36ef6ec7a085cf011176a92d9d746a792/"}}, {"POPC": {"sn-1": 0.3396737258905165, "sn-2": 0.33606884089431954, "headgroup": 0.6536421784502424, "total": 0.4431282484116928}, "TotalQuality": {"headgroup": 0.6536421784502424, "tails": 0.337871283392418, "total": 0.4431282484116928, "FFQuality": 1.4550000000000007}, "system": {"DOI": "10.5281/zenodo.7103807", "SOFTWARE": "gromacs", "TRJ": [["POPC_s.xtc"]], "TPR": [["POPC_s.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Matti Javanainen", "SYSTEM": "POPC_S", "SOFTWARE_VERSION": 2021, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["POPC_s.cpt"]], "LOG": null, "TOP": [["POPC_s.top"]], "TRAJECTORY_SIZE": 66612348, "TRJLENGTH": 1001000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "17/10/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 678, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/"}}, {"POPC": {"sn-1": 0.7644586921193889, "sn-2": 0.5143720236217615, "headgroup": 0.5868917514722687, "total": 0.6219074890711397}, "TotalQuality": {"headgroup": 0.41781649103836316, "tails": 0.45520878504653256, "total": 0.4427446870438094, "FFQuality": 0.5338999999999983}, "system": {"DOI": "10.5281/zenodo.3871000", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [69, 39]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [10, 10]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "108POPC_20CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 205524712, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 27856, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 369, "path": "89d/a41/89da414cb29d949f428fda5cb6b91a217fc25a37/00d3801d4ed021bc79b766e016586f9ad4d38232/"}}, {"POPS": {"sn-1": 0.6305239950308484, "sn-2": 0.469904500573233, "headgroup": 0.21372540024398964, "total": 0.4380512986160237}, "TotalQuality": {"headgroup": 0.21372540024398964, "tails": 0.5502142478020408, "total": 0.4380512986160237, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153482484, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 597, "path": "154/32a/15432a86e2fe83bbb98801da6790567ae983fe58/de431264bc7ef1a732d76af339ef2bbf06bda33c/"}}, {"POPC": {"sn-1": 0.13387055180441257, "sn-2": 0.5268453111879294, "headgroup": 0.642008287411336, "total": 0.43424138346789265}, "TotalQuality": {"headgroup": 0.642008287411336, "tails": 0.330357931496171, "total": 0.43424138346789265, "FFQuality": 0.9220000000000006}, "system": {"DOI": "10.5281/zenodo.5734452", "SOFTWARE": "gromacs", "TRJ": [["popcRUN4.trr"]], "TPR": [["popcRUN4.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgaff.yaml", "COUNT": [63, 63]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3948}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila O. H. Samuli; Retegan, Marius", "SYSTEM": "126POPC_3948SOL_303K", "SOFTWARE_VERSION": 4.5, "FF": "GAFFlipid", "FF_SOURCE": "see http://dx.doi.org/10.1039/C2SM26007G", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc4.top"]], "TRAJECTORY_SIZE": 2221175832, "TRJLENGTH": 32210.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 28728, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "ID": 602, "path": "752/7ec/7527ecdcca76b1db5593639e4e84069b65570f68/5fe5e17ca65737161140a6149290095af1f7056f/"}}, {"POPC": {"sn-1": 0.38874463155119227, "sn-2": 0.29067194202966384, "headgroup": 0.6151802485119714, "total": 0.43153227403094246}, "TotalQuality": {"headgroup": 0.6151802485119714, "tails": 0.3397082867904281, "total": 0.43153227403094246, "FFQuality": 0.8550000000000002}, "system": {"DOI": "10.5281/zenodo.30898", "SOFTWARE": "gromacs", "TRJ": [["0m_popc_amb_100_200ns.xtc"]], "TPR": [["run_200ns_gpu.tpr"]], "PREEQTIME": 105, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPClipid14_POPCres.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 5120}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Girych Mykhailo; Ollila O. H. Samuli", "SYSTEM": "128POPC_5120SOL_298K", "SOFTWARE_VERSION": "5.0.3", "FF": "Lipid14 with Verlet scheme", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 1205630200, "TRJLENGTH": 100010.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 32512, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 30, "path": "eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/"}}, {"POPC": {"sn-1": 0.3173388942102483, "sn-2": 0.36283387828051594, "headgroup": 0.5815537830805559, "total": 0.4205755185237734}, "TotalQuality": {"headgroup": 0.5815537830805559, "tails": 0.3400863862453821, "total": 0.4205755185237734, "FFQuality": 1.5550000000000008}, "system": {"DOI": "10.5281/zenodo.5767451", "SOFTWARE": "gromacs", "TRJ": [["CHOL0_small.xtc"]], "TPR": [["CHOL0_small.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 200, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Javanainen, Matti", "SYSTEM": "64POPC_3200SOL_298K", "SOFTWARE_VERSION": null, "FF": "CHARMM36", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["CHOL0_small.cpt"]], "LOG": null, "TOP": [["CHOL0_small.top"]], "GRO": [["CHOL0_small.gro"]], "TRAJECTORY_SIZE": 31058232, "TRJLENGTH": 471000.0, "TEMPERATURE": 298.15, "NUMBER_OF_ATOMS": 18176, "DATEOFRUNNING": "11/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 546, "path": "229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/"}}, {"POPS": {"sn-1": 0.5609154268290862, "sn-2": 0.5309043807527105, "headgroup": 0.15249268294406695, "total": 0.4147708301752879}, "TotalQuality": {"headgroup": 0.15249268294406695, "tails": 0.5459099037908983, "total": 0.4147708301752879, "FFQuality": 0.8000000000000007}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153468580, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 425, "path": "d0a/acf/d0aacf2392a074c84c540c30058708ec75394c32/64c2fa23c30e1f8471d6686ac85846875094a9d4/"}}, {"POPS": {"sn-1": 0.611364394341274, "sn-2": 0.49437577657106274, "headgroup": 0.1251881110171467, "total": 0.4103094273098278}, "TotalQuality": {"headgroup": 0.1251881110171467, "tails": 0.5528700854561683, "total": 0.4103094273098278, "FFQuality": 0.6000000000000005}, "system": {"DOI": "10.5281/zenodo.1129435", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_GROMOS-HG_PME_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, GROMOS NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_GROMOS-HG_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 153469664, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 473, "path": "351/942/3519421ff6c7df40e1da7ac6b6e9ea4d06c911ca/1419f364222a22aadc90d4ec0963e18173e1df2a/"}}, {"POPC": {"sn-1": 0.8154162029924629, "sn-2": 0.5047948193931143, "headgroup": 0.025250535573208766, "total": 0.44848718598626197}, "TotalQuality": {"headgroup": 0.022192853531140515, "tails": 0.5801708594467868, "total": 0.39417819080823807, "FFQuality": 0.754750000000004}, "system": {"DOI": "10.5281/zenodo.4643899", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [60, 60]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [4, 4]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 7290}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "8CHOL_120POPC_7290SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3402320328, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 28342, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/2"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/2"}, "ID": 305, "path": "b16/7e2/b167e26f39a390c69bc605c2217f732d854c6395/f5de1720a24e1896cf96afc94fc4ef028adc47d0/"}}, {"POPE": {"sn-1": 0.5647624254385595, "sn-2": 0.2623139978795224, "headgroup": 0.31951809271934306, "total": 0.38219817201247497}, "TotalQuality": {"headgroup": 0.31951809271934306, "tails": 0.4135382116590409, "total": 0.38219817201247497, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v2", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v2.gro"]], "TRAJECTORY_SIZE": 1016472968, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 352, "path": "07d/cf3/07dcf38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/"}}, {"POPC": {"sn-1": 0.24341776874064247, "sn-2": 0.23465337167695463, "headgroup": 0.6569607038906903, "total": 0.37834394810276245}, "TotalQuality": {"headgroup": 0.6569607038906903, "tails": 0.23903557020879856, "total": 0.37834394810276245, "FFQuality": 1.322000000000001}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 32512, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": "??", "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [64, 64], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 5120, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_0CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14066", "TRAJECTORY_SIZE": 902127456, "TPR": [["POPC_0CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 150700.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 612, "path": "edf/8a8/edf8a82ed02a87f84c14b740c90dfa718d3f7f8b/1048c4444299bb5adb360e7e17df2b616ab7a4fc/"}}, {"POPE": {"sn-1": 0.5703556503059356, "sn-2": 0.2800487599391111, "headgroup": 0.2727718478600254, "total": 0.37439208603502405}, "TotalQuality": {"headgroup": 0.2727718478600254, "tails": 0.4252022051225234, "total": 0.37439208603502405, "FFQuality": 0.30000000000000027}, "system": {"DOI": "10.5281/zenodo.1293774", "SOFTWARE": "gromacs", "TRJ": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1_100-200ns.xtc"]], "TPR": [["for-md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.tpr"]], "PREEQTIME": 100, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPE": "CHARMM36UA_PEUA"}, "COMPOSITION": {"POPE": {"NAME": "PEUA", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [168, 168]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 15254}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "336POPE_15254SOL_310K_v1", "SOFTWARE_VERSION": "5.0.6", "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed with the INSANE script)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md_POPE_hexagonal_membrane_CHARMM36_UA_200ns_v1.gro"]], "TRAJECTORY_SIZE": 1016472324, "TRJLENGTH": 100025.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 67602, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 233, "path": "2a9/7d1/2a97d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/"}}, {"POPC": {"sn-1": 0.32788269478669696, "sn-2": 0.2502291912416723, "headgroup": 0.5093404997167301, "total": 0.36248412858169976}, "TotalQuality": {"headgroup": 0.5093404997167301, "tails": 0.28905594301418464, "total": 0.36248412858169976, "FFQuality": 1.6220000000000012}, "system": {"AUTHORS_CONTACT": "Ollila O. H. Samuli and Miettinen, Markus", "FF_DATE": null, "SYSTEM": "72POPC_2242SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": "10.1021/acs.jpcb.5b04878", "NUMBER_OF_ATOMS": 16374, "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}}, "FORMFACTOR": "10.1016/j.bbamem.2011.07.022/2"}, "FF_SOURCE": null, "COMPOSITION": {"POPC": {"NAME": "POPC", "COUNT": [36, 36], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 2242, "MAPPING": "mappingSPCwater.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 20005.0, "TRAJECTORY_SIZE": 1572777096, "SOFTWARE_VERSION": 4.5, "FF": "CHARMM36", "TOP": [["popc.top"]], "PREEQTIME": 10, "DOI": "10.5281/zenodo.13944", "DATEOFRUNNING": "01/10/2021", "TPR": [["popcRUN2.tpr"]], "TRJ": [["popcRUN2-3.trr"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "WARNINGS": {"PBC": "z-jumps"}, "ID": 533, "path": "54b/650/54b6503812c7cd81137b04d302569bcd08aca03b/b56c1f05e72a73558cf1a7ac399a8420648399be/"}}, {"POPC": {"sn-1": 0.35762497671143484, "sn-2": 0.6035711597652129, "headgroup": 0.07789850325528093, "total": 0.3463648799106429}, "TotalQuality": {"headgroup": 0.07789850325528093, "tails": 0.48059806823832385, "total": 0.3463648799106429, "FFQuality": 0.25499999999999967}, "system": {"DOI": "10.5281/zenodo.34488", "SOFTWARE": "gromacs", "TRJ": [["popcRUN_10-60ns.xtc"]], "TPR": [["popcRUN.tpr"]], "PREEQTIME": 10, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Orange_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCorange.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 2880}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Ollila, O. H. Samuli; M\u00e4\u00e4tt\u00e4, Jukka; Monticelli, Luca", "SYSTEM": "72POPC_2880SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Orange", "FF_SOURCE": "http://perso.ibcp.fr/luca.monticelli/research/index.html", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 224597804, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 12384, "DATEOFRUNNING": "16/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 38, "path": "b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/"}}, {"SM16": {"sn-1": 0.34122348267956315, "sn-2": NaN, "headgroup": NaN, "total": 0.34122348267956315}, "TotalQuality": {"headgroup": 0, "tails": 0.17061174133978158, "total": 0.34122348267956315, "FFQuality": 1.9999999999999962}, "system": {"DOI": "10.5281/zenodo.8338253", "SOFTWARE": "NAMD", "TRJ": [["traj_center.dcd"]], "PDB": [["struct.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 328.15, "COMPOSITION": {"SM16": {"NAME": "PSM", "MAPPING": "mappingSM16charmm.yaml", "COUNT": [100, 100]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 9000}}, "DIR_WRK": "/home/sosamuli/temp/DataBank/", "PUBLICATION": "Doktorova et al. 2020 J. Phys. Chem. B. article (DOI 10.1021/acs.jpcb.0c03389)", "AUTHORS_CONTACT": "Milka Doktorova", "SYSTEM": "PSM NAMD", "SOFTWARE_VERSION": null, "FF": "Charmm36", "FF_SOURCE": null, "FF_DATE": null, "TOP": null, "TRAJECTORY_SIZE": 3694041396, "TRJLENGTH": 287.16934554, "NUMBER_OF_ATOMS": 52400, "DATEOFRUNNING": "13/09/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 765, "EXPERIMENT": {"ORDERPARAMETER": {"SM16": {"10.1021/acs.jpcb.0c03389": "10.1021/acs.jpcb.0c03389/3"}}, "FORMFACTOR": "10.1021/acs.jpcb.0c03389/2"}, "path": "68d/39e/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/68d39e96aca23aeaa4ea2567e0e0cb8b8903a694/"}}, {"DMPC": {"sn-1": 0.1873727711959831, "sn-2": 0.17455906743805252, "headgroup": 0.6239817916603583, "total": 0.328637876764798}, "TotalQuality": {"headgroup": 0.6239817916603583, "tails": 0.18096591931701783, "total": 0.328637876764798}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-pme.trr"]], "TPR": [["dmpc-md313-pme.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,pme)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-pme.cpt"]], "LOG": [["DMPC-md313-pme.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 22175353872, "TRJLENGTH": 538540.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "16/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 789, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/"}}, {"DMPC": {"sn-1": 0.1773388818949227, "sn-2": 0.20754079299896497, "headgroup": 0.5994532878190483, "total": 0.3281109875709786}, "TotalQuality": {"headgroup": 0.5994532878190483, "tails": 0.19243983744694382, "total": 0.3281109875709786}, "system": {"DOI": "10.5281/zenodo.8431710", "TRJ": [["DMPC-md313-rfz.trr"]], "TPR": [["dmpc-md313-rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 313.15, "COMPOSITION": {"DMPC": {"NAME": "DMPC", "MAPPING": "mappingDMPCcharmm.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 3200}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "DMPC(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["DMPC-md313-rfz.cpt"]], "LOG": [["DMPC-md313-rfz.log"]], "TOP": [["DMPC_small.top"]], "TRAJECTORY_SIZE": 24375430296, "TRJLENGTH": 591970.0, "NUMBER_OF_ATOMS": 17152, "DATEOFRUNNING": "12/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 788, "EXPERIMENT": {"ORDERPARAMETER": {"DMPC": {"10.1039/B508190D": "10.1039/B508190D/3"}}, "FORMFACTOR": {}}, "path": "7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/"}}, {"POPS": {"sn-1": 0.3465197905713602, "sn-2": 0.4338799296402509, "headgroup": 0.20361152690923667, "total": 0.32800374904028257}, "TotalQuality": {"headgroup": 0.20361152690923667, "tails": 0.39019986010580554, "total": 0.32800374904028257, "FFQuality": 0.7000000000000006}, "system": {"DOI": "10.5281/zenodo.1129431", "SOFTWARE": "gromacs", "TRJ": [["md-GROMOS-CKP_PME_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-GROMOS-CKP_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "GROMOSCKP_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSGROMOS-CKP.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v2", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP, Berger/Chiu NH3 charges and PME", "FF_SOURCE": "starting structure from CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-GROMOS-CKP_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 153544216, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "20/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 535, "path": "287/d83/287d83b5b1cc07c2f7dc5f54a8d74227fc6fc3e2/8cad21af3da1756eeb92edb2ab27873891de645d/"}}, {"POPE": {"sn-1": 0.5293367640199336, "sn-2": 0.2679880618599914, "headgroup": 0.05932663974677594, "total": 0.2855504885422337}, "TotalQuality": {"headgroup": 0.05932663974677594, "tails": 0.3986624129399625, "total": 0.2855504885422337, "FFQuality": 0.7999999999999952}, "system": {"DOI": "10.5281/zenodo.7602770", "SOFTWARE": "openMM", "TRJ": [["traj1-2.xtc"]], "PDB": [["step3_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 10, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmmDrude1.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "SWM4", "MAPPING": "mappingSWM4water.yaml", "COUNT": 5040}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_303K", "SOFTWARE_VERSION": null, "FF": "Charmm-Drude", "FF_SOURCE": "initial structures from CHARMM-GUI", "FF_DATE": "Dec20222", "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 8179881760, "TRJLENGTH": 360000.0, "NUMBER_OF_ATOMS": 51408, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 731, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "208/241/208241f86895519f5cc67cbea2131b7b265b6ec3/208241f86895519f5cc67cbea2131b7b265b6ec3/"}}, {"POPC": {"sn-1": 0.25328978176934624, "sn-2": 0.4158128088715165, "headgroup": 0.17404554178734213, "total": 0.2810493774760683}, "TotalQuality": {"headgroup": 0.17404554178734213, "tails": 0.3345512953204314, "total": 0.2810493774760683, "FFQuality": 0.7550000000000001}, "system": {"DOI": "10.5281/zenodo.6656031", "SOFTWARE": "gromacs", "TRJ": [["popcRUN2.trr"]], "TPR": [["popcRUN2.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "ChiuGromos_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCchiuGromos.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 3552}}, "DIR_WRK": "/home/ohs/NMRlipids/temp/", "PUBLICATION": "http://dx.doi.org/10.1021/jp807056c", "AUTHORS_CONTACT": "Ollila Samuli", "SYSTEM": "128POPC_3552SOL_298K", "SOFTWARE_VERSION": 4.5, "FF": "Chiu Gromos", "FF_SOURCE": "http://dx.doi.org/10.1021/jp807056c", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["popc.top"]], "GRO": [["popcRUN2.gro"]], "TRAJECTORY_SIZE": 2078455608, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 17312, "DATEOFRUNNING": "29/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 422, "path": "ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/"}}, {"POPC": {"sn-1": 0.373337971436036, "sn-2": 0.71223203549704, "headgroup": 0.029147661152617015, "total": 0.3715725560285643}, "TotalQuality": {"headgroup": 0.02152628783854162, "tails": 0.40086050671051693, "total": 0.27441576708652515, "FFQuality": 0.26610000000000245}, "system": {"DOI": "10.5281/zenodo.4643914", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol7.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [55, 55]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [9, 9]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 8481}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "18CHOL_110POPC_8481SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3803560560, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 31685, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/3"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/4"}, "ID": 589, "path": "c8d/54f/c8d54fda73085e3f9685615b4cccc6a3dffc7442/62808d96749eaff3b5572316cb0fbaa4d0863267/"}}, {"POPE": {"sn-1": 0.14102640501680838, "sn-2": 0.07061046879003945, "headgroup": 0.529731082390685, "total": 0.24712265206584427}, "TotalQuality": {"headgroup": 0.529731082390685, "tails": 0.10581843690342391, "total": 0.24712265206584427, "FFQuality": 1.6999999999999988}, "system": {"AUTHORS_CONTACT": "ANTONIO PEON", "FF_DATE": null, "SYSTEM": "500POPE_25000SOL_310K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 310.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 137500, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "FF_SOURCE": "CHARMM-GUI v1.7", "COMPOSITION": {"SOL": {"NAME": "SOL", "COUNT": 25000, "MAPPING": "mappingTIP3Pwater.yaml"}, "POPE": {"NAME": "POPE", "COUNT": [250, 250], "MAPPING": "mappingPOPEcharmm.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100010.0, "TRAJECTORY_SIZE": 5088535084, "SOFTWARE_VERSION": 2018.3, "FF": "CHARMM36", "TOP": [["topol.top"]], "PREEQTIME": 400, "DOI": "10.5281/zenodo.3237461", "DATEOFRUNNING": "04/10/2021", "TPR": [["md_0.tpr"]], "TRJ": [["total_4_500.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 67, "path": "b7a/4c6/b7a4c62a0f6112eb07c99e3fe912bd5e55e1dca2/5e824ebda9f3c3341685c5aa5a3ff3ad7ead34f5/"}}, {"POPG": {"sn-1": 0.09804306431192422, "sn-2": 0.4812668001855044, "headgroup": 0.11602082640085662, "total": 0.23177689696609508}, "TotalQuality": {"headgroup": 0.11602082640085662, "tails": 0.2896549322487143, "total": 0.23177689696609508}, "system": {"DOI": "10.5281/zenodo.546133", "SOFTWARE": "gromacs", "TRJ": [["md50ns_chunk03.xtc"]], "TPR": [["md50ns_chunk02.tpr"]], "PREEQTIME": 200, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Favela-Rosales, Fernando", "SYSTEM": "288POPG_10664SOL_288SOD_298K", "SOFTWARE_VERSION": "5.0.4", "FF": "Slipids", "FF_SOURCE": null, "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": null, "COMPOSITION": {"POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [144, 144]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10664}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 288}}, "TRAJECTORY_SIZE": 642454772, "TRJLENGTH": 50020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 68856, "DATEOFRUNNING": "01/11/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {"10.5281/zenodo.4748647": "10.1021/jacs.1c05549/1", "unpublished/ferreiraPOPG": "unpublished/ferreiraPOPG/1"}}, "FORMFACTOR": {}}, "ID": 207, "path": "b56/b24/b56b24dc9838e1bfc337c1cc2f2880a82d5f7330/09d478c46cc9c5fe4f3d50ce4ca26d28e59fd099/"}}, {"POPE": {"sn-1": 0.19055807920748685, "sn-2": 0.11832762516093763, "headgroup": 0.3723912361232323, "total": 0.22709231349721892}, "TotalQuality": {"headgroup": 0.3723912361232323, "tails": 0.15444285218421225, "total": 0.22709231349721892, "FFQuality": 2.0000000000000018}, "system": {"DOI": "10.5281/zenodo.8435138", "TRJ": [["SMALLG_pope-md313rfz-20ps.trr"]], "TPR": [["pope-md313rfz.tpr"]], "SOFTWARE": "gromacs", "PREEQTIME": 0, "TIMELEFTOUT": 100, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [72, 72]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 5760}}, "DIR_WRK": "/big/comcon1/work/Databank-work", "AUTHORS_CONTACT": "Alexey Nesterenko", "SYSTEM": "POPE(313K,rfz)", "SOFTWARE_VERSION": 2022.5, "FF": "Charmm36", "FF_SOURCE": "CHARMM-GUI", "FF_DATE": "01/07/2022", "CPT": [["SMALLG_pope-md313rfz.cpt"]], "LOG": [["SMALLG_pope-md313rfz.log"]], "TOP": [["POPE.top"]], "TRAJECTORY_SIZE": 21689266080, "TRJLENGTH": 512240.0, "NUMBER_OF_ATOMS": 35280, "DATEOFRUNNING": "17/10/2023", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 790, "path": "aef/442/aef4429d5c23dd3d6aea0683a552c7d8cbc787df/03c4667949377aca6116c541ee3a7a26c367d8eb/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23698818505644462, "total": 0.23698818505644462}, "POPC": {"sn-1": 0.725695967285622, "sn-2": 0.5206531407410252, "headgroup": 0.7377376604873381, "total": 0.6613622561713285}, "TotalQuality": {"headgroup": 0.18443441512183453, "tails": 0.21504068476744204, "total": 0.22458761030694327, "FFQuality": 3.1857999999999995}, "system": {"DOI": "10.5281/zenodo.4349753", "SOFTWARE": "gromacs", "TRJ": [["50cholcent.xtc"]], "TPR": [["50chol.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "SOFTWARE_VERSION": 2020.1, "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/", "FF_DATE": "pre-2020", "CPT": null, "LOG": null, "TOP": [["topol.top"]], "COMPOSITION": {"CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLslipid.yaml", "COUNT": [61, 61]}, "POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [61, 61]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 9760}}, "TRAJECTORY_SIZE": 24136677744, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 54656, "DATEOFRUNNING": "22/10/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "ID": 250, "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/"}}, {"POPC": {"sn-1": 0.6536095964776183, "sn-2": 0.5736841052641851, "headgroup": 0.5576700370915635, "total": 0.5949879129444556}, "CHOL": {"headgroup": NaN, "tail": 0.260704174715806, "total": 0.260704174715806}, "TotalQuality": {"headgroup": 0.13941750927289087, "tails": 0.2185877563966769, "total": 0.2139230219150654, "FFQuality": 3.2858}, "system": {"DOI": "10.5281/zenodo.3871006", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [36, 28]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "64POPC_64CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 185886736, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 25216, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 85, "path": "814/7cf/8147cf489ede30f8e44247cb5f5b2b3a72649d88/1cb6538530c40abb28ad1480cb53f8faca939de8/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.23551560792811294, "total": 0.23551560792811294}, "POPC": {"sn-1": 0.5978451670045603, "sn-2": 0.4938144920624426, "headgroup": 0.7060876308661784, "total": 0.5992490966443937}, "TotalQuality": {"headgroup": 0.1765219077165446, "tails": 0.19533635936540358, "total": 0.20869117614312666, "FFQuality": 3.3857999999999997}, "system": {"AUTHORS_CONTACT": "Fernando Favela", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:CHOL(1:1)_T298K", "TEMPERATURE": 298.0, "DATEOFRUNNING": "04/10/2021", "NUMBER_OF_ATOMS": 114250, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [128, 128], "MAPPING": "mappingCHOLESTEROLslipid.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [128, 128], "MAPPING": "mappingPOPCslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 20334, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100100.0, "SOFTWARE_VERSION": "4.6.3", "FF": "slipids", "SOFTWARE": "gromacs", "PREEQTIME": 70, "DOI": "10.5281/zenodo.159434", "TRAJECTORY_SIZE": 425433616, "TPR": [["popc50_T298_every100ps.tpr"]], "TRJ": [["popc50_T298_every100ps.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 82, "path": "8cb/989/8cb989e1813b93d1144d731ffbbc04a5cfcfb6a6/2db4e1d512355edd21cedbc0d28a45659dd6faa9/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.2530816138805501, "total": 0.2530816138805501}, "POPC": {"sn-1": 0.41650706821480676, "sn-2": 0.5650036809614533, "headgroup": 0.6160256399983612, "total": 0.5325121297248737}, "TotalQuality": {"headgroup": 0.1540064099995903, "tails": 0.18595924711717005, "total": 0.19639843590135597, "FFQuality": 2.9857999999999993}, "system": {"FF_DATE": "??", "POPG": "POPG", "SYSTEM": "POPC50%chol_T303K", "TYPEOFSYSTEM": "lipid bilayer", "POPS": "POPS", "FFSOL": "TIP3P", "NUMBER_OF_ATOMS": 30128, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "??", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [40, 40], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [40, 40], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4496, "MAPPING": "mappingTIP3Pwater.yaml"}}, "TRJ": [["POPC_50CHL.xtc"]], "TIMELEFTOUT": 100, "POPE": "POPE", "CLA": "CL", "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.14068", "TRAJECTORY_SIZE": 1111756544, "TPR": [["POPC_50CHL.tpr"]], "POT": "K", "TEMPERATURE": 303.0, "CAL": "CA", "SOD": "NA", "TRJLENGTH": 200020.0, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 9, "path": "16a/a70/16aa70c118dbfdbb7bd8e0462575e2776e0dec9a/ba8633f6385dbf4c344b8a7580603620b0d52603/"}}, {"POPC": {"sn-1": 0.07122484359997218, "sn-2": 0.4332085565518668, "headgroup": 0.0704831057642904, "total": 0.19163883530537648}, "TotalQuality": {"headgroup": 0.0704831057642904, "tails": 0.2522167000759195, "total": 0.19163883530537648, "FFQuality": 1.3550000000000006}, "system": {"DOI": "10.5281/zenodo.5997385", "SOFTWARE": "gromacs", "TRJ": [["run_150-500ns.xtc"]], "TPR": [["run.tpr"]], "PREEQTIME": 150, "TIMELEFTOUT": 250, "UNITEDATOM_DICT": {"POPC": "GROMOSCKP_POPC"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCgromos-ckp.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 25000}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila (samuli.ollila@helsinki.fi)", "SYSTEM": "POPC_298", "SOFTWARE_VERSION": null, "FF": "GROMOS-CKP", "FFSOL": "SPC", "FF_SOURCE": "Lipidbook", "FF_DATE": "February 2022", "CPT": [["run.cpt"]], "TOP": [["topol.top"]], "GRO": [["run.gro"]], "TRAJECTORY_SIZE": 13249485536, "TRJLENGTH": 350010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 101000, "DATEOFRUNNING": "08/02/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/1"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/1"}, "ID": 202, "path": "e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/"}}, {"POPE": {"sn-1": 0.12493798795384692, "sn-2": 0.3522156361006782, "headgroup": 0.08503075007637345, "total": 0.18739479137696616}, "TotalQuality": {"headgroup": 0.08503075007637345, "tails": 0.23857681202726255, "total": 0.18739479137696616, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.4424292", "SOFTWARE": "gromacs", "TRJ": [["md_400_500.xtc"]], "TPR": [["md.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPE": {"NAME": "PE", "MAPPING": "mappingPOPElipid17.yaml", "COUNT": [250, 250]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingTIP3Plipid17.yaml", "COUNT": 25000}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "PE\u00d3N, Antonio", "SYSTEM": "500POPE_25000SOL_310K", "SOFTWARE_VERSION": 2020.1, "FF": "Lipid17", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["topol.top"]], "TRAJECTORY_SIZE": 25700881840, "TRJLENGTH": 100002.0, "TEMPERATURE": 310.0, "NUMBER_OF_ATOMS": 137500, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "ID": 195, "path": "b58/0d1/b580d13983ed1b38cf975bc3f129c58bf05efd5a/244f4bc5e15f39de659fa2b13e30cd833084af44/"}}, {"POPS": {"sn-1": 0.16389999689929194, "sn-2": 0.2618907924811153, "headgroup": 0.11253787152400115, "total": 0.17944288696813615}, "TotalQuality": {"headgroup": 0.11253787152400115, "tails": 0.21289539469020363, "total": 0.17944288696813615, "FFQuality": 0.2999999999999975}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v1", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221912104, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v1.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v1_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 529, "path": "ce5/80e/ce580ea7b4e991122666ed4fc3c779e3783cbc95/e2c64d1a46b3571951cce2c90ab7302a8f300a9b/"}}, {"POPE": {"sn-1": 0.09741583406380304, "sn-2": 0.23393477213993907, "headgroup": 0.20586607891700182, "total": 0.1790722283735813}, "TotalQuality": {"headgroup": 0.20586607891700182, "tails": 0.16567530310187106, "total": 0.1790722283735813, "FFQuality": 3.799999999999998}, "system": {"DOI": "10.5281/zenodo.7602924", "SOFTWARE": "openMM", "TRJ": [["traj.xtc"]], "PDB": [["last_frameT303K.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 50, "TEMPERATURE": 310, "COMPOSITION": {"POPE": {"NAME": "POPE", "MAPPING": "mappingPOPEcharmm.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "HOH", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 2880}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Samuli Ollila", "SYSTEM": "POPE_310K", "SOFTWARE_VERSION": null, "FF": "AMOEBA", "FF_SOURCE": "original parameters https://doi.org/10.1080/00268976.2018.1436201", "FF_DATE": null, "CHK": null, "TOP": null, "CRD": null, "TRAJECTORY_SIZE": 2130422484, "TRJLENGTH": 329670.0, "NUMBER_OF_ATOMS": 17640, "DATEOFRUNNING": "03/02/2023", "TYPEOFSYSTEM": "lipid bilayer", "ID": 730, "EXPERIMENT": {"ORDERPARAMETER": {"POPE": {"10.1021/jacs.1c05549": "10.1021/jacs.1c05549/2", "unpublished/ferreiraPOPE": "unpublished/ferreiraPOPE/1"}}, "FORMFACTOR": "10.1021/jp511159q/1"}, "path": "b58/f0c/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/b58f0ce7128b1e97e4d1a90fbffe808ee2cbcc75/"}}, {"POPC": {"sn-1": 0.4716551821625286, "sn-2": 0.4534631047725633, "headgroup": 0.6141734066246132, "total": 0.5130972311865684}, "CHOL": {"headgroup": NaN, "tail": 0.19925414692865337, "total": 0.19925414692865337}, "TotalQuality": {"headgroup": 0.1535433516561533, "tails": 0.16545332259904982, "total": 0.17808784452880544, "FFQuality": 3.5858}, "system": {"DOI": "10.5281/zenodo.163345", "SOFTWARE": "openMM", "TRJ": [["step8_1.dcd"]], "PDB": [["step5_charmm2omm.pdb"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "TEMPERATURE": 303, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCcharmm.yaml", "COUNT": [40, 40]}, "CHOL": {"NAME": "CHL1", "MAPPING": "mappingCHOLESTEROLcharmm.yaml", "COUNT": [40, 40]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 7200}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "80POPC_80CHOL_7200SOL_303K", "SOFTWARE_VERSION": "v7", "FF": "CHARMM36", "FF_SOURCE": "starting structure from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/)", "FF_DATE": null, "CHK": [["step8_1.chk"]], "TOP": [["step5_charmm2omm.psf"]], "CRD": [["step5_charmm2omm.crd"]], "TRAJECTORY_SIZE": 4589600276, "TRJLENGTH": 100000.00029814057, "NUMBER_OF_ATOMS": 38240, "DATEOFRUNNING": "05/07/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 451, "path": "051/412/051412bed812cc77b3a749ee330cd740ab78eeef/051412bed812cc77b3a749ee330cd740ab78eeef/"}}, {"CHOL": {"headgroup": NaN, "tail": 0.19973581633058854, "total": 0.19973581633058854}, "POPC": {"sn-1": 0.4432300175236248, "sn-2": 0.3920131649218657, "headgroup": 0.6422054908213944, "total": 0.4924828910889616}, "TotalQuality": {"headgroup": 0.1605513727053486, "tails": 0.15433935188833345, "total": 0.17305467685488754, "FFQuality": 3.6858000000000004}, "system": {"AUTHORS_CONTACT": "Antila, Hanne", "FF_DATE": null, "SYSTEM": "122CHOL_122POPC_9760SOL_303K", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 303.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 54656, "EXPERIMENT": {"ORDERPARAMETER": {"CHOL": {}, "POPC": {}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"CHOL": {"NAME": "CHL1", "COUNT": [61, 61], "MAPPING": "mappingCHOLESTEROLcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [61, 61], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 9760, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 840010.0, "TRAJECTORY_SIZE": 16879084688, "SOFTWARE_VERSION": 2020.1, "FF": "CHARMM36", "TOP": null, "PREEQTIME": 0, "DOI": "10.5281/zenodo.4071264", "DATEOFRUNNING": "05/10/2021", "TPR": [["popc50chol.tpr"]], "TRJ": [["popc50chol.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 13, "path": "436/81a/43681aac9491f23ea55f7cdf39b5df580f8e0279/c89a204992c50aa5c464e5ef5b4981c3b24fbe13/"}}, {"POPC": {"sn-1": 0.1756466294371818, "sn-2": 0.37789399175205995, "headgroup": 0.6470851384243459, "total": 0.40020858653786257}, "TotalQuality": {"headgroup": 0.27867631449720365, "tails": 0.11919502634006622, "total": 0.1723554557257787, "FFQuality": 1.4290000000000025}, "system": {"DOI": "10.5281/zenodo.3871004", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [49, 35]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "84POPC_44CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 194760568, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 26416, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 421, "path": "d56/af7/d56af76f2bc3c77ecb6b255dd1e6e4a304621a22/98cde4f05842054793d2430b174329e176982042/"}}, {"POPS": {"sn-1": 0.10949377248214291, "sn-2": 0.1388224977625784, "headgroup": 0.262116276747413, "total": 0.1701441823307114}, "TotalQuality": {"headgroup": 0.262116276747413, "tails": 0.12415813512236065, "total": 0.1701441823307114, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v2.gro"]], "TRAJECTORY_SIZE": 164967492, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 263, "path": "3f8/a6e/3f8a6eeb44aaeaff5c00d157ed0938d2e0d94048/48f5c2a60215696e2234f1a33488b1215e32e2cc/"}}, {"POPS": {"sn-1": 0.028117999368823664, "sn-2": 0.34316309803384876, "headgroup": 0.13639764889169784, "total": 0.1692262487647901}, "TotalQuality": {"headgroup": 0.13639764889169784, "tails": 0.1856405487013362, "total": 0.1692262487647901, "FFQuality": 0.7999999999999979}, "system": {"DOI": "10.5281/zenodo.1487906", "SOFTWARE": "gromacs", "TRJ": [["lipid17_ff99-ions_298K.xtc"]], "TPR": [["lipid17_ff99-ions_298K.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and ff99 ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": [["lipid17_ff99-ions_298K.cpt"]], "LOG": null, "TOP": [["lipid17_ff99-ions_298K.top"]], "GRO": [["lipid17_ff99-ions_298K.gro"]], "TRAJECTORY_SIZE": 3652448252, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "10/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 521, "path": "12a/1ec/12a1ecac877f46809c4377d1e8fb72977396ad94/6149c1c887124543c661efab6619943bf59e7de5/"}}, {"POPS": {"sn-1": 0.09987538327706348, "sn-2": 0.2435631663068184, "headgroup": 0.1444460850046401, "total": 0.16262821152950732}, "TotalQuality": {"headgroup": 0.1444460850046401, "tails": 0.17171927479194093, "total": 0.16262821152950732, "FFQuality": 0.3999999999999976}, "system": {"AUTHORS_CONTACT": "Thomas Piggot", "FF_DATE": "pre-2020", "SYSTEM": "128POPS_4880SOL_128SOD_298K_v2", "TYPEOFSYSTEM": "lipid bilayer", "TEMPERATURE": 298.0, "PUBLICATION": null, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "starting structure from CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPSslipids.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 4480, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 128, "MAPPING": "mappingNA.yaml"}}, "TIMELEFTOUT": 0, "CPT": null, "TRJLENGTH": 100050.0, "TRAJECTORY_SIZE": 221910896, "SOFTWARE_VERSION": null, "FF": "Slipids", "TOP": null, "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129441", "DATEOFRUNNING": "12/10/2021", "TPR": [["for-md-Slipids_10A_cut-off_LJ-PME_POPS_298K_v2.tpr"]], "TRJ": [["md-Slipids_LJ-PME_POPS_v2_400-500ns_skip10.xtc"]], "LOG": null, "SOFTWARE": "gromacs", "DIR_WRK": "/usr/home/bort/Databank", "ID": 338, "path": "02b/984/02b98418d9965749ac943ecae9627cfdd1dfbdcd/7339faa76da6c93cfee03e59f399e2eed1628b53/"}}, {"POPS": {"sn-1": 0.05666022502601603, "sn-2": 0.08125340425145425, "headgroup": 0.26179165121537296, "total": 0.13323509349761442}, "TotalQuality": {"headgroup": 0.26179165121537296, "tails": 0.06895681463873514, "total": 0.13323509349761442, "FFQuality": 1.6999999999999988}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221970700, "TPR": [["for-md-CHARMM36_POPS_298K_v2.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v2_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 5, "path": "1b2/6e6/1b26e6c750b4f39c37770422cd4d3c40240cf111/995bc873b811ca09c916b47784fa33bb9d793732/"}}, {"POPS": {"sn-1": 0.06913956248435528, "sn-2": 0.10447266932006419, "headgroup": 0.22475135745320085, "total": 0.13278786308587345}, "TotalQuality": {"headgroup": 0.22475135745320085, "tails": 0.08680611590220974, "total": 0.13278786308587345, "FFQuality": 1.1999999999999984}, "system": {"DOI": "10.5281/zenodo.1129458", "SOFTWARE": "gromacs", "TRJ": [["md-CHARMM36-UA_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-CHARMM36-UA_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "CHARMM36UA_PSUA"}, "COMPOSITION": {"POPS": {"NAME": "PSUA", "MAPPING": "mappingPOPScharmm.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "TIP3", "MAPPING": "mappingTIP3PCHARMMgui.yaml", "COUNT": 4480}, "SOD": {"NAME": "SOD", "MAPPING": "mappingSOD.yaml", "COUNT": 128}}, "DIR_WRK": "/home/lara/Databank", "PUBLICATION": "10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "CHARMM36-UA", "FF_SOURCE": "starting structure from the CHARMM-GUI", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": [["md-CHARMM36-UA_POPS_298K_v1.gro"]], "TRAJECTORY_SIZE": 164953508, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22144, "DATEOFRUNNING": "10/06/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 367, "path": "1e2/cdc/1e2cdc704d134725e6123404faccf98a7019ff0a/48fd79496a57492cc2d7b7346e3160cae424e7b4/"}}, {"POPS": {"sn-1": 0.07395889460496466, "sn-2": 0.07603625842040004, "headgroup": 0.1901771941469178, "total": 0.11339078239076084}, "TotalQuality": {"headgroup": 0.1901771941469178, "tails": 0.07499757651268235, "total": 0.11339078239076084, "FFQuality": 1.799999999999996}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v1", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221997532, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 292, "path": "310/972/310972e588b9d3b8bb3049c5a4ee1977889c6559/a4d8e0ad017d67cfb566b576d573778c671c4cba/"}}, {"POPS": {"sn-1": 0.08354137554794926, "sn-2": 0.05691879776264358, "headgroup": 0.16586168603605084, "total": 0.10210728644888123}, "TotalQuality": {"headgroup": 0.16586168603605084, "tails": 0.07023008665529643, "total": 0.10210728644888123, "FFQuality": 1.5999999999999988}, "system": {"DOI": "10.5281/zenodo.1283335", "SOFTWARE": "gromacs", "TRJ": [["md-MacRog_POPS_fix_tails_298K_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-MacRog_POPS_fix_tails_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSmacrog.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Thomas Piggot", "SYSTEM": "128POPS_4480SOL_128SOD_298K_v2", "SOFTWARE_VERSION": null, "FF": "MacRog", "FF_SOURCE": "starting structure from CHARMM-GUI (correct PO tails and not OP tails)", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "TRAJECTORY_SIZE": 221942672, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 26, "path": "371/d53/371d534a1bb41fd81e137717e473e6916c9bbf70/7c24007a3d9cbe605a31999850e929ebfaf530f7/"}}, {"POPC": {"sn-1": 0.35823602551199873, "sn-2": 0.6662728851425807, "headgroup": 0.5371480674794724, "total": 0.5205523260446839}, "TotalQuality": {"headgroup": 0.08865041348049887, "tails": 0.08454199506866401, "total": 0.08591146787260896}, "system": {"DOI": "10.5281/zenodo.3871008", "SOFTWARE": "gromacs", "TRJ": [["run.total.xtc"]], "TPR": [["step7_production.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MAPPING": "mappingPOPClipid14.yaml", "COUNT": [22, 30]}, "CHOL": {"NAME": "CHL", "MAPPING": "mappingCHOLESTEROLlipid14.yaml", "COUNT": [38, 38]}, "SOL": {"NAME": "WAT", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 3968}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Jesper J Madsen", "SYSTEM": "52POPC_76CHOL_3968SOL_303K", "SOFTWARE_VERSION": "5.0.4", "FF": "Lipid14", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["md.top"]], "TRAJECTORY_SIZE": 180462252, "TRJLENGTH": 200100.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 24496, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "WARNINGS": {"PBC": "z-jumps"}, "ID": 490, "path": "0e9/f5e/0e9f5e64ad7244273eb2f544966ba7dd606fbbb1/2578273ee378997849b0bec8b8b3414797cdce73/"}}, {"POPS": {"sn-1": 0.01376749925468692, "sn-2": 0.06400484466847896, "headgroup": 0.17704439372249758, "total": 0.0849389125485545}, "TotalQuality": {"headgroup": 0.17704439372249758, "tails": 0.038886171961582935, "total": 0.0849389125485545, "FFQuality": 2.1999999999999993}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPS_298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 29824, "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPS": {"NAME": "POPS", "COUNT": [64, 64], "MAPPING": "mappingPOPScharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 4480, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 128, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 100050.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 400, "DOI": "10.5281/zenodo.1129415", "TRAJECTORY_SIZE": 221984508, "TPR": [["for-md-CHARMM36_POPS_298K_v1.tpr"]], "TRJ": [["md-CHARMM36_10A-switch_POPS_v1_400-500ns_skip10.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 106, "path": "f40/bb6/f40bb6ab5d44402be07059e8df74b5a8200f031e/6774168dfec0a5a7377c8a46341eba603f320cf7/"}}, {"POPC": {"sn-1": 0.16841229052615952, "sn-2": 0.23727839387497643, "headgroup": 0.0667080378266546, "total": 0.15746624074259685}, "CHOL": {"headgroup": NaN, "tail": 0.1705058193671692, "total": 0.1705058193671692}, "TotalQuality": {"headgroup": 0.01667700945666365, "tails": 0.0933377903919343, "total": 0.08199301502744151, "FFQuality": 1.285799999999998}, "system": {"DOI": "10.5281/zenodo.4643862", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [32, 32]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [32, 32]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 10314}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "64CHOL_64POPC_10314SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "TRAJECTORY_SIZE": 4336587144, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 36126, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}, "CHOL": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/5"}}, "FORMFACTOR": "unpublished/NMRlipidsIII/10"}, "ID": 299, "path": "f62/739/f627391cd6cddf82078a7a12c4cd22767535b6fe/d9c93bb0ae93ede37c230593a348691012519efc/"}}, {"POPC": {"sn-1": 0.26540403605200147, "sn-2": 0.11675622323781035, "headgroup": 0.0647363069749163, "total": 0.14896552208824268}, "CHOL": {"headgroup": NaN, "tail": 0.17393219317717298, "total": 0.17393219317717298}, "TotalQuality": {"headgroup": 0.016184076743729073, "tails": 0.09125308070551971, "total": 0.08072442881635392, "FFQuality": 1.185799999999998}, "system": {"DOI": "10.5281/zenodo.4537794", "SOFTWARE": "gromacs", "TRJ": [["prod.xtc"]], "TPR": [["prod.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_POPC", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [128, 128]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [128, 128]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 20480}}, "DIR_WRK": "/media/osollila/Data1/tmp/DATABANK/", "PUBLICATION": null, "AUTHORS_CONTACT": "Antila, Hanne", "SYSTEM": "256POPC_256CHOL_20480SOL_303K_Berger", "SOFTWARE_VERSION": "Gpu-version 2020.1", "FF": "Berger", "FF_SOURCE": "https://zenodo.org/record/13285", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": null, "GRO": null, "TRAJECTORY_SIZE": 36993890772, "TRJLENGTH": 1200010.0, "TEMPERATURE": 303.0, "NUMBER_OF_ATOMS": 82176, "DATEOFRUNNING": "17/03/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 59, "path": "47b/bc6/47bbc6850bfeb294257b895017d8121a3db43510/1f6f2676b102f0c972acc567b952f3189582cdab/"}}, {"POPC": {"sn-1": 0.0834586179574383, "sn-2": 0.2553781859929133, "headgroup": 0.09779415311778555, "total": 0.14554365235604572}, "TotalQuality": {"headgroup": 0.04211642727045257, "tails": 0.07296241725688722, "total": 0.06268042059474234, "FFQuality": 0.3290000000000015}, "system": {"DOI": "10.5281/zenodo.4643985", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol4.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [42, 42]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [22, 22]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 6794}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "44CHOL_84POPC_6794SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 3124344744, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 26026, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/4"}, "CHOL": {}}, "FORMFACTOR": "unpublished/NMRlipidsIII/7"}, "ID": 206, "path": "b04/7ff/b047ffe7ca543800f5d13bc850bbb66924b7231b/76a77f734fea9fcca1189a8c5b4533a68d73ead5/"}}, {"POPS": {"sn-1": 0.010494472721375936, "sn-2": 0.043977112526548276, "headgroup": 0.1288402081536135, "total": 0.0611039311338459}, "TotalQuality": {"headgroup": 0.1288402081536135, "tails": 0.027235792623962106, "total": 0.0611039311338459, "FFQuality": 2.3999999999999995}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v1_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v1.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/disk1/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153482344, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "04/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 502, "path": "2b1/62c/2b162c80ec2f03952098021beb74ba2cdd3d16c2/d499d1361ef77c3d931995eefdc3d2dbec565ef0/"}}, {"POPS": {"sn-1": 0.018574918490646623, "sn-2": 0.03697969169200126, "headgroup": 0.10782837364171133, "total": 0.054460994608119734}, "TotalQuality": {"headgroup": 0.10782837364171133, "tails": 0.02777730509132394, "total": 0.054460994608119734, "FFQuality": 2.2999999999999963}, "system": {"DOI": "10.5281/zenodo.1129425", "SOFTWARE": "gromacs", "TRJ": [["md-berger_POPS_v2_400-500ns_skip10.xtc"]], "TPR": [["for-md-berger_POPS_298K_v2.tpr"]], "PREEQTIME": 400, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPS": "Berger_POPS"}, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSberger.yaml", "COUNT": [64, 64]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 4480}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}}, "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "PUBLICATION": "http://dx.doi.org/10.1021/acs.jpcb.9b06091", "AUTHORS_CONTACT": "Tom Piggot", "SYSTEM": "POPS_298K_Berger", "SOFTWARE_VERSION": null, "FF": "Berger", "FF_SOURCE": "https://doi.org/10.1016/S0006-3495(04)74227-7", "FF_DATE": null, "TRAJECTORY_SIZE": 153497768, "TRJLENGTH": 100050.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20608, "DATEOFRUNNING": "05/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 480, "path": "7e2/66a/7e266a6989c04c46a79a2f444b521c595053c4e1/7de7367161b8ffa3b3388f6b5f61825aacf8a360/"}}, {"POPS": {"sn-1": 0.005095041411063241, "sn-2": 0.04107933019433745, "headgroup": 0.0799494710858851, "total": 0.042041280897095266}, "TotalQuality": {"headgroup": 0.0799494710858851, "tails": 0.023087185802700347, "total": 0.042041280897095266, "FFQuality": 2.099999999999999}, "system": {"DOI": "10.5281/zenodo.1487761", "SOFTWARE": "gromacs", "TRJ": [["lipid17_pure-POPS_298K.xtc"]], "TPR": [["lipid17_pure-POPS_298K.tpr"]], "PREEQTIME": 50, "TIMELEFTOUT": 0, "COMPOSITION": {"POPS": {"NAME": "POPS", "MAPPING": "mappingPOPSlipid17_POPSres.yaml", "COUNT": [36, 36]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 3600}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 72}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Melcr, Josef", "SYSTEM": "72POPS_3600SOL_72SOD_298K", "SOFTWARE_VERSION": 2018.0, "FF": "Lipid17 and Dang ions", "FF_SOURCE": null, "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["lipid17_pure-POPS_298K.top"]], "GRO": [["lipid17_pure-POPS_298K.gro"]], "TRAJECTORY_SIZE": 3652498440, "TRJLENGTH": 1000020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 20016, "DATEOFRUNNING": "13/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPS": {"10.1021/acs.jctc.9b00824": "10.1021/acs.jctc.9b00824/1", "10.1021/acs.jpcb.9b06091": "10.1021/acs.jpcb.9b06091/1"}}, "FORMFACTOR": "10.1039/C4SM00066H/1"}, "ID": 483, "path": "611/eb1/611eb1451b3406f9a07395e74c89a779da77dd0e/7dacf9299757643c2ab76db9536d80031346829f/"}}, {"POPC": {"sn-1": 0.12420479742571706, "sn-2": 0.181269527842239, "headgroup": 0.0797682375753802, "total": 0.12841418761444542}, "TotalQuality": {"headgroup": 0.012171667110501128, "tails": 0.023305841466366273, "total": 0.01959445001441123}, "system": {"DOI": "10.5281/zenodo.4644028", "SOFTWARE": "gromacs", "TRJ": [["traj.trr"]], "TPR": [["POPCchol5.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 0, "UNITEDATOM_DICT": {"POPC": "Berger_PLA", "CHOL": "Berger_CHOL"}, "COMPOSITION": {"POPC": {"NAME": "PLA", "MAPPING": "mappingPOPCberger.yaml", "COUNT": [25, 25]}, "CHOL": {"NAME": "CHOL", "MAPPING": "mappingCHOLESTEROLberger.yaml", "COUNT": [39, 39]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5782}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": "10.1039/c2cp42738a", "AUTHORS_CONTACT": "Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel", "SYSTEM": "78CHOL_50POPC_5782SOL_298K_Berger", "SOFTWARE_VERSION": 4.5, "FF": "Berger and Modified H\u00f6ltje model for cholesterol", "FF_SOURCE": "http://wcm.ucalgary.ca/tieleman/downloads; http://dx.doi.org/10.1016/S0005-2736(01)00270-X for cholesterol", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["CHOLpopc.top"]], "GRO": [["endCONF.gro"]], "TRAJECTORY_SIZE": 2666093112, "TRJLENGTH": 50010.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 22208, "DATEOFRUNNING": "17/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1039/c2cp42738a": "10.1039/c2cp42738a/6"}, "CHOL": {}}, "FORMFACTOR": {}}, "ID": 15, "path": "9a1/605/9a16054f3de88c6236c869a48b7ba22a4560c031/1ee911c0a7597ddccc6a2f88e6de0103731df881/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.006098089934057693, "total": 0.006098089934057693}, "TotalQuality": {"headgroup": 0.00038113062087860583, "tails": 0.0, "total": 0.00038113062087860583}, "system": {"DOI": "10.5281/zenodo.3857816", "SOFTWARE": "gromacs", "TRJ": [["run2.xtc"]], "TPR": [["run2.tpr"]], "PREEQTIME": 120, "TIMELEFTOUT": 0, "COMPOSITION": {"POPC": {"NAME": "PC", "MOLTYPE": "system1", "MAPPING": "mappingPOPClipid17.yaml", "COUNT": [76, 74]}, "POPG": {"NAME": "PGR", "MOLTYPE": "system2", "MAPPING": "mappingPOPGlipid17.yaml", "COUNT": [75, 75]}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3Pwater.yaml", "COUNT": 31572}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 150}}, "DIR_WRK": "/usr/home/bort/Databank", "PUBLICATION": null, "AUTHORS_CONTACT": "Virtanen, Salla; Ollila, O. H. Samuli", "SYSTEM": "150POPC_150POPG_31572SOL_150SOD_298K", "SOFTWARE_VERSION": null, "FF": "Lipid17", "FF_SOURCE": "starting structure and lipid 17 parameters from https://zenodo.org/record/2585523#.Xbf0FC17FBx", "FF_DATE": null, "CPT": null, "LOG": null, "TOP": [["gromacsFIXED.top"]], "TRAJECTORY_SIZE": 4953124108, "TRJLENGTH": 200020.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 134016, "DATEOFRUNNING": "03/01/2022", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}, "POPG": {}}, "FORMFACTOR": {}}, "ID": 503, "path": "50a/869/50a869e592b5cb04f2139c462da1fd7814832acd/4416de72d1d15b560aef6adf7222ea774c90b53f/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.006346704670305606, "total": 0.006346704670305606}, "TotalQuality": {"headgroup": 0.00016358869233859985, "tails": 0.0, "total": 0.00016358869233859985}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 137004, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPG": {"NAME": "POPG", "COUNT": [44, 44], "MAPPING": "mappingPOPGcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [175, 175], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 26280, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 88, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "04/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3996952", "TRAJECTORY_SIZE": 7612055464, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 58, "path": "be6/5d5/be65d56aa0b9732c1f75b8e2de40133ac6c5f706/fe08222fa3d4cc603161b05233be0af37dd3cc8b/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.000804792864707181, "total": 0.000804792864707181}, "TotalQuality": {"headgroup": 5.029955404419881e-05, "tails": 0.0, "total": 5.029955404419881e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(1:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 128895, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}}, "FORMFACTOR": {}}, "FF_SOURCE": "NMRlipidsIV", "COMPOSITION": {"POPG": {"NAME": "PGR", "COUNT": [76, 74], "MAPPING": "mappingPOPGlipid17ecc.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [75, 75], "MAPPING": "mappingPOPClipid17ecc_POPCres.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 29865, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 150, "MAPPING": "mappingSODecc.yaml"}}, "TIMELEFTOUT": 15, "TRJLENGTH": 347500.0, "DATEOFRUNNING": "05/10/2021", "FF": "lipid17ecc", "SOFTWARE": "gromacs", "PREEQTIME": 0, "DOI": "10.5281/zenodo.3859339", "TRAJECTORY_SIZE": 8278576984, "TPR": [["topol.tpr"]], "TRJ": [["traj.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 146, "path": "5e2/0fe/5e20fe22000d94eb54ce0e030c1dd2439796b331/839c970611cedad2e65068b6e412d84c12831ed6/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0007288054138408372, "total": 0.0007288054138408372}, "TotalQuality": {"headgroup": 4.555033836505232e-05, "tails": 0.0, "total": 4.555033836505232e-05}, "system": {"DOI": "10.5281/zenodo.3613573", "SYSTEM": "POPC_T298K", "SOFTWARE": "gromacs", "FF": "Slipids", "FF_SOURCE": "http://www.fos.su.se/~sasha/SLipids/, https://bitbucket.org/hseara/ions/", "FF_DATE": "??", "TRJ": [["PCPG_CA0.xtc"]], "TPR": [["PCPG_CA0.tpr"]], "PREEQTIME": 0, "TIMELEFTOUT": 100, "DIR_WRK": "/usr/home/bort/Databank", "COMPOSITION": {"POPC": {"NAME": "POPC", "MAPPING": "mappingPOPCslipids.yaml", "COUNT": [64, 64]}, "POPG": {"NAME": "POPG", "MAPPING": "mappingPOPGslipids.yaml", "COUNT": [64, 64]}, "SOD": {"NAME": "NA", "MAPPING": "mappingNA.yaml", "COUNT": 128}, "SOL": {"NAME": "SOL", "MAPPING": "mappingTIP3PwaterSlipids.yaml", "COUNT": 12800}}, "TRAJECTORY_SIZE": 1340011568, "TRJLENGTH": 500100.0, "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 71936, "DATEOFRUNNING": "21/12/2021", "TYPEOFSYSTEM": "lipid bilayer", "EXPERIMENT": {"ORDERPARAMETER": {"POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}, "POPG": {}}, "FORMFACTOR": {}}, "ID": 307, "path": "c74/6ca/c746ca52b71d685e53a802e8046e1253baf6af2b/8850a90345eb033df4ae3228c3b9fa1fbbe40162/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0013681984226884207, "total": 0.0013681984226884207}, "TotalQuality": {"headgroup": 3.5265827300036665e-05, "tails": 0.0, "total": 3.5265827300036665e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 136959, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "NMRlipidsIV", "COMPOSITION": {"POPG": {"NAME": "PGR", "COUNT": [44, 44], "MAPPING": "mappingPOPGlipid17ecc.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [175, 175], "MAPPING": "mappingPOPClipid17ecc_POPCres.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 26265, "MAPPING": "mappingSPCwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 88, "MAPPING": "mappingSODecc.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "05/10/2021", "FF": "lipid17ecc", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3997154", "TRAJECTORY_SIZE": 7607903024, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 429, "path": "2b9/b0d/2b9b0d32b79cea2fe66a283bf52e9c1f648393e4/b9251450aa7886b4109908c1ada3d666a77ba77b/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0002977490802172787, "total": 0.0002977490802172787}, "TotalQuality": {"headgroup": 1.860931751357992e-05, "tails": 0.0, "total": 1.860931751357992e-05}, "system": {"FF_DATE": "?/?/2020", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(1:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 133800, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/6"}}, "FORMFACTOR": {}}, "FF_SOURCE": "CHARMM-GUI", "COMPOSITION": {"POPG": {"NAME": "POPG", "COUNT": [75, 75], "MAPPING": "mappingPOPGcharmm.yaml"}, "POPC": {"NAME": "POPC", "COUNT": [75, 75], "MAPPING": "mappingPOPCcharmm.yaml"}, "SOL": {"NAME": "TIP3", "COUNT": 31500, "MAPPING": "mappingTIP3PCHARMMgui.yaml"}, "SOD": {"NAME": "SOD", "COUNT": 150, "MAPPING": "mappingSOD.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 300020.0, "DATEOFRUNNING": "01/10/2021", "FF": "CHARMM36", "SOFTWARE": "gromacs", "PREEQTIME": 100, "DOI": "10.5281/zenodo.3997116", "TRAJECTORY_SIZE": 7413293748, "TPR": [["run_400ns.tpr"]], "TRJ": [["100-400ns.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 592, "path": "0c2/1a9/0c21a9be136ea0eb9df9e5c6cdc19f723a0af245/9ac73b6a98acb54a7a67a5d690794ad7f1e4a1d1/"}}, {"POPC": {"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0003512302701720698, "total": 0.0003512302701720698}, "TotalQuality": {"headgroup": 9.053091894445334e-06, "tails": 0.0, "total": 9.053091894445334e-06}, "system": {"FF_DATE": "??", "TYPEOFSYSTEM": "lipid bilayer", "SYSTEM": "POPC:POPG(4:1)_T298K", "TEMPERATURE": 298.0, "NUMBER_OF_ATOMS": 136959, "EXPERIMENT": {"ORDERPARAMETER": {"POPG": {}, "POPC": {"10.1002/j.1460-2075.1987.tb02595.x": "10.1002/j.1460-2075.1987.tb02595.x/4"}}, "FORMFACTOR": {}}, "FF_SOURCE": "10.5281/zenodo.2585523", "COMPOSITION": {"POPG": {"NAME": "PGR", "MOLTYPE": "system2", "COUNT": [44, 44], "MAPPING": "mappingPOPGlipid17.yaml"}, "POPC": {"NAME": "PC", "MOLTYPE": "system1", "COUNT": [175, 175], "MAPPING": "mappingPOPClipid17.yaml"}, "SOL": {"NAME": "SOL", "COUNT": 26265, "MAPPING": "mappingTIP3Pwater.yaml"}, "SOD": {"NAME": "NA", "COUNT": 88, "MAPPING": "mappingSODlipid17.yaml"}}, "TIMELEFTOUT": 0, "TRJLENGTH": 350040.0, "DATEOFRUNNING": "03/10/2021", "FF": "lipid17", "SOFTWARE": "gromacs", "PREEQTIME": 50, "DOI": "10.5281/zenodo.3693681", "TRAJECTORY_SIZE": 4438480544, "TPR": [["topol.tpr"]], "TRJ": [["trajSKIP.xtc"]], "DIR_WRK": "/media/osollila/Data/tmp/DATABANK/", "ID": 317, "path": "25a/ce9/25ace931487aad89f9e755125358282fe99d8ea8/7ce1e2a0f5027d28b81cab28c850ef64d5c9aff5/"}}] \ No newline at end of file