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Update ranking
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ohsOllila committed Dec 3, 2023
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Showing 8 changed files with 8 additions and 4 deletions.
1 change: 1 addition & 0 deletions Data/Ranking/DMPC_headgroup_Ranking.json
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[{"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/"}}]
1 change: 1 addition & 0 deletions Data/Ranking/DMPC_sn-1_Ranking.json
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[{"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/"}}]
1 change: 1 addition & 0 deletions Data/Ranking/DMPC_sn-2_Ranking.json
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[{"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/"}}]
1 change: 1 addition & 0 deletions Data/Ranking/DMPC_total_Ranking.json
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[{"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/"}}]
2 changes: 1 addition & 1 deletion Data/Ranking/SYSTEM_FormFactor_Ranking.json

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2 changes: 1 addition & 1 deletion Data/Ranking/SYSTEM_headgroup_Ranking.json

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2 changes: 1 addition & 1 deletion Data/Ranking/SYSTEM_tails_Ranking.json

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2 changes: 1 addition & 1 deletion Data/Ranking/SYSTEM_total_Ranking.json

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