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최현규,김혜민,최순열,김경근,최순호,Choi Hyun-Kue,Kim Hae-min,Choe Soon-Youl,Kim Kyung-Kun,Choi Soon-Ho 한국마린엔지니어링학회 2005 한국마린엔지니어링학회지 Vol.29 No.1
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.