DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
The old version of OpenMMSampleState has the force field settings (nonbondedMethod, cutoff, useDispersionCorrection) hard coded in function. Rewrite the API such that it allows the user to specify these settings.
NOTE: useSwitchFunction is not tested and should always set to be False
The old version of OpenMMSampleState has the force field settings (nonbondedMethod, cutoff, useDispersionCorrection) hard coded in function. Rewrite the API such that it allows the user to specify these settings.
NOTE: useSwitchFunction is not tested and should always set to be False