Molecular dynamic methods that use ReaxFF force field allow one to obtain sufficiently good results in simulating large multicomponent chemically reactive systems. Here is represented an algorithm of searching optimal parameters of molecular-dynamic force field ReaxFF for arbitrary chemical systems and its implementation. The method is based on the multidimensional technique of global minimum search suggested by R.G. Strongin. It has good scalability useful for running on distributed parallel computers.

Translated title of the contributionAn implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization
Original languageRussian
Pages (from-to)745-752
JournalКОМПЬЮТЕРНЫЕ ИССЛЕДОВАНИЯ И МОДЕЛИРОВАНИЕ
Volume7
Issue number3
StatePublished - 2015

    Research areas

  • численное моделирование, молекулярная динамика, потенциал взаимодействия, химически-реактивные системы, реактивное силовое поле, оптимизация параметров, параллельный алгоритм, поиск глобального экстремума

ID: 5828413