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《Journal of Anhui Normal University(Natural Science)》 2009-01
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Method of Molecular Dynamics Simulation and Its Application

YANG Ping,SUN Yi-min(College of Chemistry and Materials Science,Anhui Normal University,Wuhu 241000,China)  
This paper expounded the basic principle of method of molecular dynamics simulation from the aspects of force field,Newtonian equation of motion and its numerical solution,ensemble,periodic boundary condition,integration step and so on.The functions,characteristics and application of molecular dynamics simulation were analyzed and summed up.
【Fund】: 安徽省教育厅重点项目(KJ2008A083);; 芜湖市2007科技计划重点项目[2007]126号No.32、No.9
【CateGory Index】: O411
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