PyRESP: A flexible program for polarizable force field parameterizations

Abstract

Molecular modeling on atomic level have been applied in a wide range of biological systems. The widely adopted additive force fields typically use fixed atom-centered partial charges to model electrostatic interactions. However, the additive force fields cannot accurately model polarization effects, leading to unrealistic simulations in polarization sensitive processes. Numerous attempts have been directed to developing induced dipole based polarizable models, including the Applequist point dipole model, the Thole damped dipole model, and the recently proposed polarizable Gaussian multipole (pGM) model.