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Effect by the application of the Verlet Neighboring list in a Molecular Dynamics Simulation  

Choi Hyun-Kue (한국해양대학교 대학원 기관시스템공학부)
Kim Hae-min (한국해양대학교 기계공학과)
Choe Soon-Youl (군산대학교 해양과학대학 동력시스템공학전공)
Kim Kyung-Kun (한국해양대학교 해사대학 기관시스템공학부)
Choi Soon-Ho (한국해양대학교 해사대학)
Publication Information
Journal of Advanced Marine Engineering and Technology / v.29, no.1, 2005 , pp. 60-67 More about this Journal
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.
Keywords
Lennard-Johnson potential; Molecular dynamics; Neighboring list; Simulation;
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Times Cited By KSCI : 1  (Citation Analysis)
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