An optimized algorithm for molecular dynamics simulation of large-scale systems

被引：12

作者：

Glikman, E ^{[1
]}

Kelson, I ^{[1
]}

Doan, NV ^{[1
]}

Tietze, H ^{[1
]}

机构：

[1] CENS, CEREM, DECM, SRMP, F-91191 GIF SUR YVETTE, FRANCE

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 1996年 / 124卷 / 01期

关键词：

D O I：

10.1006/jcph.1996.0046

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A method of optimizing molecular dynamics calculations is presented. The method employs multiple time steps across the computational crystal both for the force evaluation and the neighbor list updating. The time step for each individual atom is chosen according to general criteria which reproduce overall accuracy while saving CPU lime. A detailed application is presented to demonstrate the reduction in computation time and the reproducibility of the results. (C) 1996 Academic Press, Inc.

引用

页码：85 / 92

页数：8

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