Efficient global optimization of reactive force-field parameters
Efficient global optimization of reactive force-field parameters
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DOI：
10.1002/jcc.23966
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发表时间：
2015-07-30
影响因子：
3
通讯作者：
Hartke, Bernd
中科院分区：
文献类型：
--
作者：
Dittner, Mark;Mueller, Julian;Hartke, Bernd
反应力场使化学反应的低成本模拟成为可能。然而，针对给定的化学系统优化它们是困难且耗时的。我们提出了一种高性能的全局力场参数优化的实现，它提供了相同质量的参数集，比以前更少的努力和更少的时间，也提供了出色的并行缩放。我们展示了这些功能与示例应用程序针对ReaxFF力场。(c)2015 Wiley Periodicals，Inc.
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. (c) 2015 Wiley Periodicals, Inc.