<p>An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization</p>

Shefov K.S.; Stepanova M.M.

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An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization

Shefov K.S., Stepanova M.M.

pdf (290K) / Annotation

List of references:

Пакет LAMMPS. — http://lammps.sandia.gov. — дата обращения: 20.09.2014.
Р.Г. Стронгин, В. П. Гергель, К. А. Баркалов. Изв. вузов. Приборостроение. — 2009. — V. 52, no. 10.
Р. Г. Стронгин. Численные методы в многоэкстремальных задачах. — М: Наука, 1978.
К. С. Шефов, М. М. Степанова. Реализация алгоритма оптимизации параметров молекулярнодинамического потенциала ReaxFF // Программные продукты и системы. — 2014. — № 2(106). — С. 141–145.
A. C. T. Duin Van, S. Dasgupta, F. Lorant, W. A. Goddard. III ReaxFF: a reactive force field for hydrocarbons // Journ. of Physical Chemistry A. — 2001. — V. 105. — P. 9396–9409. — DOI: 10.1021/jp004368u. — ads: 2001JPCA..105.9396V.
K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta. A scala-ble parallel algorithm for large-scale reactive force-field molecular dynamics simulations // Computer Physics Communications. — 2008. — V. 178. — P. 73–87. — DOI: 10.1016/j.cpc.2007.08.014. — MathSciNet: MR2579621. — ads: 2008CoPhC.178...73N.

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