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 incorporates the sequential algorithm optimized in respect with CPU-time.