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 parameterization of two rigid water models, yielding new parameter sets that accurately describe many physical properties of water.

Building force fields: An automatic, systematic and reproducible approach

248th National Meeting (2014)

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