静电截断对可极化系统模拟的影响
统计力学
2009-10-31 v2
摘要
将检验使用可极化涨落电荷势的水模拟中处理长程静电相互作用的不同方案。比较了若干不同方法，包括 Ewald 求和、势平移、球截断与反应场修正。对于液态水，能量、压力、动力学和结构等性质对长程相互作用处理的敏感程度，在可极化势下甚于非可极化势。
引用
@article{arxiv.cond-mat/9909255,
title = {The Influence of Electrostatic Truncation on Simulations of Polarizable Systems},
author = {Steven W. Rick},
journal= {arXiv preprint arXiv:cond-mat/9909255},
year = {2009}
}
备注
4 figures, 13 pages, to be published in the Proceedings from the Workshop on Treatment of Electrostatic Interactions in Computer Simulations of Condensed Mediaof Cond