Summation methods of Coulomb interactions in computer simulations of a system with one-dimensional periodic boundary conditions

被引：5

作者：

Bródka, A ^{[1
]}

机构：

[1] Silesian Univ, Inst Phys, PL-40007 Katowice, Poland

来源：

MOLECULAR PHYSICS | 2003年 / 101卷 / 21期

关键词：

D O I：

10.1080/00268970310001626441

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：

The Ewald-type method, its modified version and the Lekner-type method for summing Coulomb interactions in a system periodic along one direction are presented and compared. Advantages and disadvantages of these methods are discussed, and the methods are tested in molecular dynamics simulations of acetone molecules confined to cylindrical silica pores.

引用

页码：3177 / 3184

页数：8

共 37 条

[31] MICROWAVE SPECTRUM STRUCTURE AND BARRIER TO INTERNAL ROTATION OF ACETONE [J].