DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
GNU Lesser General Public License v3.0
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Fix the bug in graph.py and implement CustomGBForce, CustomTorsionForce, Custom1_5BondForce generators. #159
Fix the bug when dmff tries to match different atom types if the different beads that in force field files sharing the same element.
Implement the CustomGBForce, CustomTorsionForce, Custom1_5BondForce in dmff.
Write the codes for testing new forces.
Write the docs for new forces.
Fix the bug when dmff tries to match different atom types if the different beads that in force field files sharing the same element. Implement the CustomGBForce, CustomTorsionForce, Custom1_5BondForce in dmff. Write the codes for testing new forces. Write the docs for new forces.