C-LANGUAGE MOLECULAR-DYNAMICS PROGRAM FOR THE SIMULATION OF LENNARD-JONES PARTICLES

被引：8
|
作者：
BARGIEL, M
DZWINEL, W
KITOWSKI, J
MOSCINSKI, J
机构：
[1] Institute of Computer Science, AGH, 30-059 Cracow
来源：
COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 64卷 / 01期
关键词：
MOLECULAR DYNAMICS; MONO-ATOMIC MOLECULE MIXTURE; LENNARD-JONES FLUID; LINK-CELL METHOD; LEAPFROG ALGORITHM;
D O I：
10.1016/0010-4655(91)90061-O
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
The paper presents a molecular dynamics C-language program suitable for mixtures of mono-atomic molecules of different types include in a cuboid box with periodic boundary conditions. The molecules mutually interact with the short-range Lennard-Jones potential. To solve the Newtonian equations of motion the leapfrog scheme is applied. Neighbours of a particular molecule are searched using the link-cell method. The program has been developed for microcomputers/workstations so that it incorporates the sequential algorithm optimized in respect with CPU-time.
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页码：193 / 205
页数：13
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