Journal of Advanced Marine Engineering and Technology

  • 제29권1호
  • /
  • Pages.60-67
  • /
  • 2005
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  • 2234-7925(pISSN)
  • /
  • 2234-8352(eISSN)
한국마린엔지니어링학회 (The Korean Society of Marine Engineering)
권호 표지

분자동역학법에 있어 인접분자 리스트의 영향

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

  • 최현규 (한국해양대학교 대학원 기관시스템공학부) ;
  • 김혜민 (한국해양대학교 기계공학과) ;
  • 최순열 (군산대학교 해양과학대학 동력시스템공학전공) ;
  • 김경근 (한국해양대학교 해사대학 기관시스템공학부) ;
  • 최순호 (한국해양대학교 해사대학)
  • 발행 : 2005.01.01
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초록

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.

키워드

참고문헌

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