关键词: 粗粒化分子动力学模拟, Gay-Berne 势, 范德瓦耳斯相互作用, 作用位点

Abstract: How to compute effectively the interactions of non-spherical coarse-graining particles is critical for the improvement of computational speed of the coarse-grained molecular simulation，so we introduce Gay-Berne potential in this paper，and carry out applications for two small organic molecular systems. We derive the GB parameters of coarse-graining particles with genetic algorithm based on the reasonable conformational set. Moreover，we make some tests about the GB parameters through making comparison with the results from coarse-grained model and all-atom model，respectively. Finally，we point out how to deal with the interaction site is an essential problem for the development of coarse-graining model.

Key words: coarse-grained molecular dynamics simulation, Gay-Berne interaction, van der Waals potential, interaction site