DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
A little change in xmlio.py when reading and saving xml files in case some forcefield files contain text describtion. For example, there are lots of text describtion for some certain computed values needed to be saved when Hamiltonian rendering new forcefield XML files.
A little change in xmlio.py when reading and saving xml files in case some forcefield files contain text describtion. For example, there are lots of text describtion for some certain computed values needed to be saved when Hamiltonian rendering new forcefield XML files.