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建立基于GPU的分子动力学模拟程序GMD的尝试
Authors
余翔
刘文志
+7 more
李伯杨
李晓霞
杨小震
杨文泓
王思邈
聂峰光
郭力
Publication date
1 January 2011
Publisher
Abstract
<正>分子动力学(molecular dynamics,简称MD)是分子模拟的一类基本方法,是研究微观机理的一种有效手段,在化学及其他相关领域有较广泛应用。MD的计算强度大,对模拟体系规模为N个粒子、考虑原子对两两相互作用、不做任何简化的计算时间复杂度为O(N~2);同时MD是通过对一个时间步(通常约为1fs)的循环来模拟体系随时间的变化,即大约循环100万步可模拟1ns。因此尽管主流的MD程序均实现了集群并行,但MD模拟的能力在空间和时</p
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Last time updated on 09/11/2016