Multi-scale time-stepping in molecular dynamics

被引：1

作者：

Maggs, A. C. ^{[1
]}

机构：

[1] PSL Res Univ, ESPCI Paris, CNRS UMR7083, 10 Rue Vauquelin, F-75005 Paris, France

来源：

EPL | 2017年 / 118卷 / 02期

关键词：

MONTE-CARLO; ALGORITHM;

D O I：

10.1209/0295-5075/118/20006

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We introduce a modified molecular-dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to other multi-scale methods, introduces no approximations in the thermodynamic behaviour of the non-central variables while conserving the Newtonian dynamics of the region of physical interest. Copyrightc (C) EPLA, 2017

引用

页数：5

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