Abstract
A generalized particle molecular dynamics simulation (GP) method has been proposed by J. Fan to solve the multi-scale problems in nano-materials. Although the method has attractive features, its acceleration equivalency hypothesis doesn’t meet the actual situation. In this paper an improved GP method is proposed. It assumes that the potential energy of generalized particles is equal to the potential energy of corresponding atomic groups in nano-materials. The parameters of improved GP method rest with the atomic structural details and corresponding atomic potential energy function. And by using open-source molecular simulation software DL-POLY, an example to compare the MD and the improved GP methods has been proposed, in which the Improved GP method presents sufficient accuracy
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