摘要
阐述了分子动力学模拟的理论基本、模拟条件、模拟应用以及钻研的重点目标。介绍了MD计算的发展,并给出了分子动力学模拟中相关的运动方程和定理、有限差分算法、分子动力学模拟应用发展的主要过程。并且阐述了分子动力学模拟的初始条件、周期性边界、长程作用力以及系综等。
The theoretical basis,simulation conditions,simulation applications and key objectives of molecular dynamics simulation are described.In this paper,the development of MD calculation is introduced,and the motion equation and theorem,finite difference algorithm and the main development process of molecular dynamics simulation are given.The initial conditions,periodic boundary,long-range force and ensemble of molecular dynamics simulation are also discussed.
作者
李煌
鲁红权
陈钦煌
张宏伟
周叶琪
童小宝
LI Huang;LU Hong-quan;CHEN Qin-huang;ZHANG Hong-wei;ZHOU Ye-qi;TONG Xiao-bao(College of Civil Engineering and Architecture,Zhejiang Quzhou University,Zhangzhou,Zhejiang 324000,China)
出处
《科技视界》
2018年第5期25-26,共2页
Science & Technology Vision
基金
大学生创新创业训练计划项目资助(201711488005)
关键词
分子动力学
有限差分算法
模拟条件及应用
Molecular dynamics
Finite difference algorithm
Simulation conditions and application
