Efficient global optimization of reactive force‐field parameters |
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| Authors: | Mark Dittner Julian Müller Hasan Metin Aktulga Bernd Hartke |
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| Affiliation: | 1. Institute for Physical Chemistry, Christian‐Albrechts‐University, Kiel, Germany;2. Department of Computer Science and Engineering, Michigan State University, East Lansing, Michigan;3. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California |
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| 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. |
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| Keywords: | reactive force fields ReaxFF global optimization genetic algorithms |
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