You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Many of the ports of the Amber ion parameters use the residue name "U" for the uranium cation U4+, which conflicts with the residue uracil in RNA force fields. This leads to an error when these force fields are combined.
MWE:
>>> from openmm import app
>>> ff = app.ForceField("amber/RNA.OL3.xml", "amber/ions/ionslm_126_opc.xml")
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/home/ccavende/anaconda3/envs/openff-proteinbenchmark/lib/python3.10/site-packages/openmm/app/forcefield.py", line 214, in __init__
self.loadFile(files)
File "/home/ccavende/anaconda3/envs/openff-proteinbenchmark/lib/python3.10/site-packages/openmm/app/forcefield.py", line 334, in loadFile
self.registerResidueTemplate(template)
File "/home/ccavende/anaconda3/envs/openff-proteinbenchmark/lib/python3.10/site-packages/openmm/app/forcefield.py", line 471, in registerResidueTemplate
raise ValueError('Residue template %s with the same override level %d already exists.' % (template.name, template.overrideLevel))
ValueError: Residue template U with the same override level 0 already exists.
I suggest changing the residue name for all of these to "U4+" as in openmmforcefields/ffxml/amber/tip3p_standard.xml and in lib/atomic_ions.lib in AmberTools.
The text was updated successfully, but these errors were encountered:
Many of the ports of the Amber ion parameters use the residue name "U" for the uranium cation U4+, which conflicts with the residue uracil in RNA force fields. This leads to an error when these force fields are combined.
MWE:
The following files are affected.
I suggest changing the residue name for all of these to "U4+" as in
openmmforcefields/ffxml/amber/tip3p_standard.xml
and inlib/atomic_ions.lib
in AmberTools.The text was updated successfully, but these errors were encountered: