Building Force Fields: An Automatic, Systematic, and Reproducible Approach
作者： Lee-Ping Wang , Todd J. Martinez , Vijay S. Pande
DOI: 10.1021/JZ500737M
关键词:
摘要: The development of accurate molecular mechanics force fields is a significant challenge that must be addressed for the continued success simulation. We developed ForceBalance method to automatically derive field parameters using flexible combinations experimental and theoretical reference data. demonstrated in parametrization two rigid water models, yielding new parameter sets (TIP3P-FB TIP4P-FB) accurately describe many physical properties water.
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