This repository contains MPID protein force field parameters mapped from the CHARMM Drude Force Field and example scripts for performing molecular dynamics simulations in OpenMM.
Python ≥ 3.9
OpenMM ≥ 7.5
MPIDPlugin (https://github.com/andysim/MPIDOpenMMPlugin)
python ./mpid_md.py 1ubq mpid 0 1
Jing Huang, Andrew C. Simmonett, Frank C. Pickard, Alexander D. MacKerell, Bernard R. Brooks; Mapping the Drude polarizable force field onto a multipole and induced dipole model. J. Chem. Phys. 28 October 2017; 147 (16): 161702. https://doi.org/10.1063/1.4984113