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。
A simulation method of molecular dynamics is introduced to simulate the interface crack initiation, from which the correlations between the interface stress and the interface fracture are acquired.
采用分子动力学模拟方法，可以对结合材料的界面起裂过程进行模拟，从而获得结合材料界面应力和界面破坏之间的关系。
The conductivities in Fluoroborate glasses were calculated by molecular dynamics simulation method at near and higher than glass transition temperatures.
用分子动力学模拟方法，计算了氟代硼酸锂玻璃的电导率。
Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation.
本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质。
In this paper, the binding free energy between HIV protease and inhibitor is calculated by molecular dynamics simulation with MM-PBSA method.
采用分子动力学模拟和MM -PBSA相结合方法计算了HIV蛋白酶和抑制剂的结合自由能。
Molecular dynamics simulation and thermodynamic integration method were used to calculate the absolute binding free energy of the protein- ligand complex.
介绍了用分子动力学模拟与热力学积分法相结合 ，模拟蛋白质与配体的绝对结合自由能的方法 。
This paper presents a simple and efficient dynamic load balancing method on the base of static load balancing, which aim at the non-balancing of 3d molecular dynamic parallel numerical simulation.
文章针对三维分子动力学并行数值模拟中出现的负载不平衡现象，在静态负载平衡基础上，提出了一种简单有效的动态负载平衡算法。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
The present dissertation investigates the slip phenomenon and its effect on micro - and nanoscale flows by molecular dynamics simulation method.
本文主要采用分子动力学方法研究了滑移现象及其对亚微米尺度气体流动和纳米尺度液体流动的影响规律及其机制。
A new method for the acceleration of MD (molecular dynamics) simulation of ion implantation into crystalline targets is presented.
提出了一种用于分子动力学(MD)模拟晶体靶材料中离子注入的加速算法。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
本文研究了采用基团贡献法和分子动力学模拟计算和预测燃料物性的理论方法，对高密度燃料的物性进行了计算。
The Cu nanoclusters with atom number of 13-1 055 have been studied by molecular dynamics simulation method.
利用分子动力学研究了原子数为13～1 055的铜纳米团簇。
The molecular dynamics simulation method has been used to study the relation between the melting temperature and the cohesive energy of Pb nanofilms.
本文利用分子动力学方法研究了铅纳米薄膜的熔化温度与结合能的关系。
With the method of molecular dynamic simulation combined with the two-temperature model, the physical process of fs laser ablating nickels was theoretically simulated.
并数值模拟了实验室参数条件下飞秒激光烧蚀金属镍的物理过程及特征。
With the method of molecular dynamic simulation combined with the two-temperature model, the physical process of fs laser ablating nickels was theoretically simulated.
并数值模拟了实验室参数条件下飞秒激光烧蚀金属镍的物理过程及特征。
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