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Efficient global optimization of reactive force‐field parameters
Author(s) -
Dittner Mark,
Müller Julian,
Aktulga Hasan Metin,
Hartke Bernd
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23966
Subject(s) - reaxff , force field (fiction) , scaling , field (mathematics) , computer science , molecular dynamics , computational chemistry , chemistry , mathematics , artificial intelligence , geometry , interatomic potential , pure mathematics
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.