C-language molecular dynamics program for the simulation of Lennard-Jones particles

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)