期刊文献+
共找到1篇文章
< 1 >
每页显示 20 50 100
The neighbor list algorithm for a parallelepiped box in molecular dynamics simulations
1
作者 CUI ZhiWei SUN Yi QU dian Min 《Chinese Science Bulletin》 SCIE EI CAS 2009年第9期1463-1469,共7页
In classic molecular dynamics (MD) simulations, the conventional Verlet table, cell linked list and many other techniques have been adopted to increase the computational efficiency. However, these methods are only app... In classic molecular dynamics (MD) simulations, the conventional Verlet table, cell linked list and many other techniques have been adopted to increase the computational efficiency. However, these methods are only applicable in cubic systems. In this work, the above techniques along with the metric-tensor method are extended to handle NP ensembles, so that MD simulations can be carried out under the most general loading conditions. In order to do so, a particular spatial Cartesian reference frame is proposed to determine the scaling matrix. Also, a combination method, taking the advantages of the improved Verlet table and cell linked list, is established to identify the neighbor atoms very quickly in a parallelepiped box. An example using Lennard-Jones potential is presented to verify the validity of the proposed algorithm. 展开更多
关键词 分子动力学模拟 平行 算法 邻居 计算效率 三次系统 度量张量 负载条件
原文传递
上一页 1 下一页 到第
使用帮助 返回顶部