Nonuniqueness of local stress of three-body potentials in molecular simulations
Nonuniqueness of local stress of three-body potentials in molecular simulations
复制标题
分子模拟中三体势局部应力的非唯一性
DOI：
10.1103/physreve.94.053304
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发表时间：
2016
影响因子：
2.4
通讯作者：
Koh M. Nakagawa and Hiroshi Noguchi
中科院分区：
文献类型：
--
作者：
Shindou Hideo;Koso Hideto;Sasaki Junko;Nakanishi Hiroki;Sagara Hiroshi;Nakagawa Koh M.;Takahashi Yoshikazu;Hishikawa Daisuke;Iizuka-Hishikawa Yoshiko;Tokumasu Fuyuki;Noguchi Hiroshi;Watanabe Sumiko;Sasaki Takehiko;Shimizu Takao;中川恒;中川 恒;Koh M. Nakagawa and Hiroshi Noguchi
微观应力场在分子模拟中被广泛用于理解力学行为。最近，人们提出了将多体作用力分解为相互作用粒子间的中心力偶的方法。在这里，我们引入了三体势的力中心，并提出了满足平移动量守恒和角动量守恒的不同的力分解。通过粗粒分子动力学模拟和原子分子动力学模拟，比较了应力分布的大小对力分解的影响，并讨论了它们在双层膜应力分布中的差异。
Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we introduce a force center of a three-body potential and propose different force decompositions that also satisfy the conservation of translational and angular momentum. We compare the force decompositions by stress-distribution magnitude and discuss their difference in the stress profile of a bilayer membrane by using coarse-grained and atomistic molecular dynamics simulations.