분자동역학법에 있어 인접분자 리스트의 영향
Effect by the Application of the Verlet Neighboring List in a Molecular Dynamics Simulation
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Abstract
Generally, in the molecular dynamics simulations, the Verlet neighboring list algorithm is used for the reduction of a simulation time. On the other hand, the application of the Verlet neighboring list forces the time evolution of a simulation system to follow an unrealistic path in a phase space. In equilibrium state, it does not matter with the simulation results because the individual molecule's motion is originally random and any effect due to a small deviation from a real time evolution can be completely ignored. However, if an unsteady state is involved, such a deviation may significantly affect to the results. That is, there is a possibility that the simulation results provide ones with any misleading data. In this study, we evaluated the effect due to the Verlet neighboring list in performing the simulation of a non-equilibrium state and suggested the method to avoid it.
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