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Manuscript Title: C-language molecular dynamics program for the simulation of Lennard- Jones particles.
Authors: M. Bargiel, W. Dzwinel, J. Kitowski, J. Moscinski
Program title: MD3DLJ
Catalogue identifier: ABZG_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 64(1991)193
Programming language: C.
Computer: IBM PC/AT.
Operating system: PC DOS V.3.10, DSI-020, V.3.30.
RAM: 500K words
Peripherals: disc.
Keywords: Solid state physics, Other, Molecular dynamics, Monoatomic molecule Mixture, Lennard-jones fluid, Link-cell method, Leapfrog algorithm.
Classification: 7.7.

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.

Solution method:
A system of monoatomic molecule mixtures of a few thousand of molecules is simulated. The Newtonian equations of motion are solved in a series of timesteps using the leapfrog algorithm. At each timestep the force acting on each molecule is found according to Lennard-Jones short range interaction. To achieve computational time savings the link-cell method is introduced together with other techniques making the method of forces calculation more efficient. Periodic boundary conditions are applied to make the system pseudo-infinite. When the system is in thermal equilibrium, thermodynamic measurements are made by averaging over time. The system parameters such as coordinates and momenta of the molecules may be stored in chosen timesteps for futher analysis.

The program is suitable for several thousand of molecules.

Running time:
The execution time per MD timestep of the simulation obtained on different kinds of microcomputers, in presented in table 1. The timmings have been obtained using the following compilers: (a) Microsoft C(v3.0) (b) SVS C(v2.6) (c) Turbo C(v2.0) (d) 3L C(v2.0)