Particle mesh Ewald method for three-dimensional systems with two-dimensional periodicity

被引：127
|
作者：
Kawata, M [1 ]
Nagashima, U [1 ]
机构：
[1] Natl Inst Adv Interdisciplinary Res, Computat Sci Grp, Tsukuba, Ibaraki 3058562, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 340卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(01)00393-1
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A particle mesh Ewald method for calculating Coulomb interactions in three-dimensional (3D) systems with two-dimensional (2D) periodicity was developed. Computational efficiency and accuracy of this method were evaluated for a TIP3P water system with 2928 particles in a cubic box with 2D periodicity. The accuracy of this method for calculating Coulomb interactions is comparable to our previous method that uses Fourier integral. For calculations with maximum errors in the Coulomb force of 0.4-20.0 kJ mol(-1) nm(-1), the current method was up to five times faster than the previous method. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：165 / 172
页数：8
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