Building Force Fields: An Automatic, Systematic, and Reproducible Approach

J Phys Chem Lett. 2014 Jun 5;5(11):1885-91. doi: 10.1021/jz500737m. Epub 2014 May 16.


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.

Keywords: ForceBalance; TIP3P; TIP4P; force field; optimization; water; water model.