DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
Make the box cubic
Change the prm.xml to prm1.xml file to include electrostatic interactions.
Add a test.py to verify that DMFF and OpenMM are consistent in energy calculation.
Improve the DMC example:
Make the box cubic Change the prm.xml to prm1.xml file to include electrostatic interactions. Add a test.py to verify that DMFF and OpenMM are consistent in energy calculation.