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介绍了分子动力学模拟的基本原理及常用的原子间相互作用势,如Lennard-Jones势;论述了几种常用的有限差分算法,如Verlet算法;说明了分子动力学模拟的几种系综及感兴趣的宏观统计量的提取。
Abstract：This article discusses the principle of molecular dynamics, interatomic potentials (for example, Lennard-Jones potential), some common finite difference algorithms (such as Verlet algorithm), several molecular dynamics simulation ensembles, and the extraction of useful information.
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基本信息:
中图分类号:O561
引用信息:
[1]申海兰,赵靖松.分子动力学模拟方法概述[J].装备制造技术,2007,No.154(10):29-30+34.
2007-10-15
2007-10-15