Monte Carlo molecular simulation method MonteCarlo分子模拟方法
molecular dynamics simulation method 分子动力学模拟方法
In this article, we systematically review several general molecular simulation methods: quantum mechanics methods, Monte Carlo method and molecular dynamics method.
常用的分子模拟方法有：量子力学法、分子力学方法、蒙特卡洛法和分子动力学法。
We investigate in this paper the mechanism of energy transfer in homonuclear diatomic molecular solid system by the computer simulation with molecular dynamical method.
本文应用分子动力学计算机模拟方法研究同核双原子分子晶体体系的内部传能机制。
In order to get simulation models of polymer molecules in molecular simulations, a method to build molecular models of organic materials is proposed.
为了解决有机物分子模拟中的模型问题，提出一种有机材料单分子链模型的构建方法。
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