Efficient global optimization of reactive force-field parameters

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 q...

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Veröffentlicht in:	Journal of computational chemistry 2015-07, Vol.36 (20), p.1550-1561
Hauptverfasser:	Dittner, Mark, Müller, Julian, Aktulga, Hasan Metin, Hartke, Bernd
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical reactions genetic algorithms global optimization Parameter optimization reactive force fields ReaxFF Simulation
Online-Zugang:	Volltext
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