Symmetric Molecular Dynamics

被引：2

作者：

Cox, Sam ^{[1
]}

White, Andrew D. ^{[1
]}

机构：

[1] Univ Rochester, Dept Chem Engn, Rochester, NY 14627 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2022年

基金：

美国国家科学基金会;

关键词：

BILBAO CRYSTALLOGRAPHIC SERVER; SIMULATIONS; CONSTRAINTS; ALGORITHM; VERSION; RATTLE; SHAKE;

D O I：

10.1021/acs.jctc.2c00401

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics.

引用

页码：4077 / 4081

页数：5

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