title: Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data.
abstract: We introduce ForceBalance, 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 ForceBalance, and present an example calculation where these methods are applied to develop a highly accurate polarizable water model. ForceBalance is available for free download at https://simtk.org/home/forcebalance.
authors.affiliation: Department of Chemistry, Stanford University, 318 Campus Drive, Stanford, California 94350, United States.
authors.forename: Lee-Ping
authors.initials: LP
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.
authors.forename: Jiahao
authors.initials: J
authors.lastname: Chen
authors.affiliation: Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.
authors.forename: Troy
authors.initials: T
authors.lastname: Van Voorhis