期刊名称：International Journal of Computer Science Issues
印刷版ISSN：1694-0784
电子版ISSN：1694-0814
出版年度：2012
卷号：9
期号：2
出版社：IJCSI Press
摘要：Implementation of virtual laboratory on scientific research has produced huge acceleration. One of the virtual scientific research activity is molecular dynamic simulation. The virtual experiments need high computing resources to solve the problem. AMBER is one of the software that provides molecular dynamic simulation that can utilize the parallel computing facilities. In this paper, we conduct the molecular dynamic experiments in order to know reliability of cluster computing environment. The results show that an implicit solvent simulation takes longer time than that in vacuum scenario since one has to consider existence of solvent surround the molecules so the computation is much longer than in vacuum; that the speed up will likely to remain constant on certain additional number of processors; and that there is no significant speed up for case in the LOX-Curcumin explicit solvent simulation.
