Differentiable molecular polarizable force field builder based on DMFF. Can automatically generate MPID type force field files for OpenMM with MPID plugin.
DMFF is a python package. Please follow the instructions in DMFF.
mamba create -n dmpolar python=3.10 psi4 gdma pygdma openmm rdkit scipy numba xtb-python crest -c conda-forge
# Move to the project root directory
pip install .
dmpolar -i input.sdf -n MOL --config config.yaml