The classical Drude oscillator model represents a computationally efficient approach for the explicit treatment of electronic polarizability in an empirical force field. The Drude force field encompasses proteins, nucleic acids, lipids, carbohydrates and a limited range of drug-like molecules and runs in multiple simulation packages including CHARMM, NAMD, GROMACS and OpenMM. An overview of the Drude force field will be presented including recent efforts towards the development of the Drude General Force Field (DGenFF) including the application of machine learning methods to facilitate parameter optimization.

Status of the classical drude oscillator polarizable force field

ACS Spring Meeting 2021

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