Efficient implementation of periodic boundary conditions in Monte Carlo simulation

被引：0

作者：

Shakhno, Dzmitry V. ^{[1
]}

Shakhno, Aleh V. ^{[2
]}

Paulechka, Eugene ^{[3
]}

机构：

[1] Natl Acad Sci Belarus, Inst Phys Organ Chem, 13 Surganova St, Minsk 220072, BELARUS

[2] High Sch 47, 7 Fabrichnaya St, Minsk 220033, BELARUS

[3] NIST, Thermodynam Res Ctr, Appl Chem & Mat Div, 325 Broadway, Boulder, CO 80305 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2019年 / 40卷 / 05期

关键词：

integer arithmetic; periodic boundary conditions; molecular simulation; Monte Carlo; rectangular box; THERMODYNAMIC PROPERTIES; MODEL;

D O I：

10.1002/jcc.25757

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Determination of the shortest distances between particles is one of the most time-consuming parts of molecular simulation by the Monte Carlo method. In this work, we demonstrate that the use of signed-integer storage of coordinates in a scaled box allows one to skip multiple conditional statements in realization of periodic boundary conditions in cubic and rectangular boxes, which, in turn, increases the performance. Performance of the improved procedure was tested in NVT Monte Carlo simulations for liquid krypton and water. (c) 2018 Wiley Periodicals, Inc.

引用

页码：734 / 739

页数：6

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