Dittner Mark, Müller Julian, Aktulga Hasan Metin, Hartke Bernd
Institute for Physical Chemistry, Christian-Albrechts-University, Olshausenstr. 40, 24098, Kiel, Germany.
Department of Computer Science and Engineering, Michigan State University, East Lansing, Michigan, 48824.
J Comput Chem. 2015 Jul 30;36(20):1550-61. doi: 10.1002/jcc.23966. Epub 2015 Jun 17.
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.
反应力场使低成本的化学反应模拟成为可能。然而，针对给定化学体系对其进行优化既困难又耗时。我们提出了一种全局力场参数优化的高性能实现方法，它能以比以前少得多的工作量和时间提供质量相同的参数集，并且具有出色的并行扩展性。我们通过针对ReaxFF力场的示例应用展示了这些特性。© 2015威利期刊公司。
