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Parameterization perspective I: Parameter optimization methodology

Wang, Lee Ping

Researcher(s)
Qiu, Yudong; Boothroyd, Simon; Smith, Daniel G. A.

Lee-Ping Wang presents optimization techniques used in ForceBalance to produce the first optimized OpenFF force field (Parsley) using experimental and QM data in the fitting procedure. The first parameterization sprint included multiple fitting rounds of valence and torsional parameters.

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