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Business and Engineering Applications of Intelligent and Information Systems 211 STUDY OF INTEGRATION ALGORITHM AND TIME STEP ON MOLECULAR DYNAMIC SIMULATION

A simulation is reliable when the simulation time is much longer than the relaxation time of the quantities in question. The aim of this work is to address the question when Molecular Dynamics (MD) simulation is reliable and how it depends on the integration algorithms and optimal time step. There were certain problems related to the choice of integration algorithms on Molecular Dynamics simulations. The effect of time step on convergence to equilibrium in Molecular Dynamics simulation has been studied.