分子动力学模拟中的变截断半径算法
COMPUTATIONAL METHOD WITH VARIABLE CUTOFF RADIUM IN MOLECULAR DYNAMICS SIMULAION
在分子动力学模拟中，人们往往根据所研究的对象选取一个固定的截断半径，而不同的作者所推荐的有效截断半径值甚为分散。这一方面影响了模拟结果的精度,同时也造成了截断半径选取的困难。本文提出了一种变截断半径的新算法，可根据对象所处的状态灵活地改变截断半径。文中以两相平衡系的非均匀各向异性区的模拟为例，采用所提出的方法得到了更接近实验的结果，同时也节约了机时
In molecular dynamics simulation a fixed cutoff radius is usually chosen for the calculation, and the recommended value of it is scattering, thus causes the trouble of its selection and also influences the precision of the results. In the present paper a new computational method with variable cutoff radium is suggested. an example for the simulation of a two phase system is provided to support such a suggestion.
蔡治勇、曾丹苓、刘娟芳
力学物理学
变截断半径， 分子动力学模拟，算法
variable cutoff radium molecular dynamics simulation computational method
蔡治勇,曾丹苓,刘娟芳.分子动力学模拟中的变截断半径算法[EB/OL].(2006-02-23)[2025-08-02].http://www.paper.edu.cn/releasepaper/content/200602-191.点此复制
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