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• W2122561103 abstract "Reactive force fields make low-cost simulations of chemical reactions possible. However, optimizing them for a given chemical system is difficult and time-consuming. We present a high-performance implementation of global force-field parameter optimization, which delivers parameter sets of the same quality with much less effort and in far less time than before, and also offers excellent parallel scaling. We demonstrate these features with example applications targeting the ReaxFF force field. © 2015 Wiley Periodicals, Inc." @default.
• W2122561103 created "2016-06-24" @default.
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• W2122561103 date "2015-06-17" @default.
• W2122561103 modified "2023-10-05" @default.
• W2122561103 title "Efficient global optimization of reactive force-field parameters" @default.
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• W2122561103 doi "https://doi.org/10.1002/jcc.23966" @default.
• W2122561103 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26085201" @default.
• W2122561103 hasPublicationYear "2015" @default.
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