C-language molecular dynamics program for the simulation of Lennard-Jones particles
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http://doi.org/10.17632/pvwgjrnpfw.1
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Abstract
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 incorpora...
Title of program: MD3DLJ
Catalogue Id: ABZG_v1_0
Nature of problem
The program can be used to simulate conventional constant energy/ constant volume monoatomic molecule mixtures in 3 dimensions with short range interactions.
Versions of this program held in the CPC repository in Mendeley Data
ABZG_v1_0; MD3DLJ; 10.1016/0010-4655(91)90061-O
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
摘要：本文提出了一种适用于包含在立方体盒子中不同类型单原子分子混合物的分子动力学C语言程序，其中分子通过周期性边界条件相互作用的短程Lennard-Jones势能进行相互作用。为了求解牛顿运动方程，采用了 leapfrog 算法。通过链接单元法搜索特定分子的邻近分子。该程序专为微型计算机/工作站开发，以便其包含...
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