Closed umesh-timalsina closed 2 years ago
Looking at the OpenMM code base https://github.com/openmm/openmm/blob/610e92fa5f79fbc8cc48ea96d221b0583f817839/wrappers/python/openmm/app/forcefield.py#L2219-L2226
and thanks to @justinGilmer the PeriodicTorsion
force is almost always zero when the parameter k=0
, which means its not necessary to apply it while creating an OpenMMSystem
, but since function ForceField.get_parameters
is not applying those parameters to the function but only returning them, I think we should return them as is (even if k == 0
).
Bug summary
With GAFF forcefield in Foyer, the following parameters are not returned
https://github.com/rsdefever/GAFF-foyer/blob/1108edf84e436ff5a0cec826d4d1371b837b2965/gafffoyer/xml/gaff.xml#L6437
Code to reproduce the behavior
Please include a code snippet that can be used to reproduce this bug.
Software versions
python -c "import foyer; print(foyer.version)"
) : 0.9.4python --version
)?: 3.9