/Drude2MPID

A converter to automatically map Drude topology files into MPID ones.

Primary LanguagePython

Drude2MPID

A converter to automatically map Drude topology files into MPID ones.

For the details of MPID polarizable force field, see J. Huang, A. Simmonett, F. Pickard, A. MacKerell Jr., and B. Brooks, Mapping the Drude Polarizable Force Field onto a Multipole and Induced Dipole Model, J. Chem. Phys., 147, 161702 (2017)