Building Force Fields: An Automatic, Systematic, and Reproducible Approach.
The development of accurate molecular mechanics force fields is a significant challenge that must be addressed for the continued success of molecular simulation. We developed the ForceBalance method to automatically derive accurate force field parameters using flexible combinations of experimental and theoretical reference data. The method is demonstrated in the parametrization of two rigid water models, yielding new parameter sets (TIP3P-FB and TIP4P-FB) that accurately describe many physical properties of water.
Department of Chemistry, Stanford University, Stanford, California 94305, United States.
Lee-Ping
LP
Wang
Department of Chemistry, Stanford University, Stanford, California 94305, United States.
Todd J
TJ
Martinez
Department of Chemistry, Stanford University, Stanford, California 94305, United States.
Vijay S
VS
Pande
ForceBalance; TIP3P; TIP4P; force field; optimization; water; water model