分子动力学
计算机科学
统计物理学
蒙特卡罗方法
工作流程
周期边界条件
基础(证据)
软件
计算科学
仿真软件
计算化学
边值问题
物理
数学
化学
数据库
历史
统计
量子力学
考古
程序设计语言
出处
期刊:Elsevier eBooks
[Elsevier]
日期:2022-01-01
卷期号:: 1-40
标识
DOI:10.1016/b978-0-12-816419-8.00006-4
摘要
This chapter presents the fundamentals of molecular dynamics (MD) simulation. It begins with an introduction to atomistic simulation. The characteristics of MD simulation are then summarized and compared with those of two other atomistic simulation methods, namely, ab initio calculation and Monte Carlo simulation. The roles of MD simulation in contemporary scientific research are presented in terms of its potential applications and limitations. The theoretical foundation of a classic MD simulation is illustrated, and its workflow is presented. The technical aspects of each step of an MD simulation are demonstrated, such as the periodic boundary conditions, neighbor list, time integration algorithms, and statistical ensembles. Finally, popular MD software packages and their hardware requirements are highlighted.
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