Abstract:
Molecular Dynamics (MD) simulation is a technique for computing equilibrium
and dynamic properties of a classical many-body system. The key ingredients in
carrying out a MD simulation are the potentials used to model intermolecular
interactions, the integration algorithms and the periodic boundary conditions
(PBC) to conserve the total energy of the system.Researchers generally use expensive software packages to run model simulations
and therefore, face many limitations when further improvements and expansions
are required. Open source software provides much more freedom and more
expansion capabilities in programming. Thus, in this research project a simple
MD simulation model was developed using java 6.0 programming language and
equilibrium of a real gas under Lennard-Jones(LJ) potential with periodic
boundary conditions was studied using the simulation programme.
