Toward improved electrostatics in molecular dynamics: SMIRNOFF polarizabilities, bond charge corrections, and direct polarization

We present an efficient polarizable electrostatic model based on direct polarization, SMIRNOFF specification, and bond charge corrections method for improved electrostatics in molecular dynamics (MD) simulations. We developed software to derive electrostatic parameters from quantum mechanical (QM) calculations and benchmarked our model on calculations of gas-phase and condensed-phase properties. Benchmark results show good agreements with reference values, in particular providing critical corrections to dielectric constants of nonpolar organic liquids. This result suggests that our model is a good starting point for developing a general and affordable polarizable force field for biomolecular simulations.