粗粒化模型中的Gay-Berne相互作用势

Gay-Berne interaction potential used in coarse-graining molecular simulation

合理描述非球形粗粒化粒子间的相互作用是提高粗粒化分子动力学模拟速度的关键.为此本文介绍了Gay-Berne势.将之应用于两种有机小分子体系,在合理选择构象集后,由遗传算法得到了粗粒化粒子的GB参数,并通过对粗粒化模型和全原子模型得到的范德瓦耳斯相互作用的对比检验了GB力场参数.最后,指出如何处理作用位点是粗粒化模型发展的一个关键问题.

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 po tential in this paper,and carry out applications for two small organic molecular systems. We derive the GB parame ters 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.