摘要
阐述了分子动力学模拟的基本原理,介绍了分子动力学的牛顿运动方程、相关有限差分算法、边界条件的选取以及热力学性质的计算。最后还指出了分子动力学模拟方法进一步研究方向。
The basic principles of molecular dynamics simulation were described.The contents comprised Newtonian equation of motion,the related finite difference technique,the extraction of boundary condition,and the calculation of thermodynamic properties.Finally,further research directions of molecular dynamics simulations were proposed.
出处
《广州化工》
CAS
2011年第4期11-13,共3页
GuangZhou Chemical Industry
基金
国家自然科学基金(批准号:50730009)资助
关键词
分子动力学模拟
有限差分算法
边界条件
molecular simulation
finite difference technique
boundary condition
