Expressions for forces and torques in molecular simulations using rigid bodies

被引：54

作者：

Allen, Michael P. ^{[1
]}

Germano, Guido

机构：

[1] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England

[2] Univ Warwick, Ctr Comp Sci, Coventry CV4 7AL, W Midlands, England

[3] Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany

来源：

MOLECULAR PHYSICS | 2006年 / 104卷 / 20-21期

基金：

英国工程与自然科学研究理事会;

关键词：

molecular simulation; Gay-Berne; coarse graining; anisotropic potentials; rigid body potentials;

D O I：

10.1080/00268970601075238

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：

Expressions for intermolecular forces and torques, derived from pair potentials between rigid non-spherical units, are presented. The aim is to give compact and clear expressions, which are easily generalized, and which minimize the risk of error in writing molecular dynamics simulation programs. It is anticipated that these expressions will be useful in the simulation of liquid crystalline systems, and in coarse-grained modelling of macromolecules.

引用

页码：3225 / 3235

页数：11

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