Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data

We introduce Force Balance, a method and free software package for systematic force field optimization with the ability to parametrize a wide variety of functional forms using flexible combinations of reference data. We outline several important challenges in force field development and how they are addressed in Force Balance, and present an example calculation where these methods are applied to develop a highly accurate polarizable water model. Force Balance is available for free download at https://simtk.org/home/forcebalance.