CHARMM是大分子动力学和力学的程序。
CHARMM is a program for macromolecular dynamics and mechanics.
本文介绍一种新的并行化第一原理分子动力学程序。
A new paralleled first-principle program has been introduced in this paper.
锂-，钠-，钾水化蒙脱石层间结构的分子动力学模拟。
Molecular Dynamics Simulation Studies of Interlayered Structure in Lithium -, Sodium - and Potassium-Montmorillonite Hydrate.
你可以用下面的问题提问：分子动力学理论问题基于什么样的事实？
you might start with asking questions: What are the facts that underlie the molecular kinetic theory of matter?
本文以分子动力学方法模拟了纳米级液体薄膜的流变特性。
The rheological behavior of nanometer-thick liquid film has been predicted by Molecular Dynamics Simulation.
本文建议用前线分子轨道能量作为分子动力学稳定性判据。
This paper suggests frontier orbital energies as criterion of the dynamic stability.
采用分子动力学方法研究了气液共存体系的蒸发与凝结现象。
Evaporation and condensation in the liquid vapor coexistent system are studied with molecular dynamics simulations.
对它的研究有助于分子动力学特性及分子能量的进一步认识。
The research on it can help us to knowledge further molecular dynamical characteristic and molecular energy.
通过分子动力学模拟，得到了处于空态的马达头部的合理结构。
With the aid of molecular dynamics simulations, we obtained the proper structure of kinesin's nucleotide-free leading head.
本文用分子动力学方法研究了高应变率下晶体材料的力学行为。
Molecular dynamics is used to investigate the mechanical behaviour of crystal material at high strain rates in this paper.
在计算机模拟方面，我们引入了离散分子动力学(DMD)方法。
In the computer simulations, the Discrete Molecular Dynamics (DMD) method was induced.
分别用循环映射法和简化递归对剖法实现了分子动力学的并行计算。
Cyclic mapping and reduction recursive bisection method were used to parallel the molecular dynamics.
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。
Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation.
本文用分子动力学模拟方法计算同核双原子分子晶体的振动弛豫速率。
In this paper we have calculated the vibrational relaxation rate by molecular dynamics simulation for homonuclear diatomic molecular crystal.
他们的工作纯粹是理论上的，并且使用了一个水分子模型有缺陷的分子动力学力场。
The work here is purely theoretical and uses a molecular dynamics forcefield with an imperfect model of water behavior.
在分子动力学模拟中，采用内嵌原子势描述纳米铜线的原子间相互作用。
The interatomic interactions of molecular dynamics model are described by embedded atom potential given by Doyama et al.
根据时间关联函数理论，可以结合分子动力学模拟而计算团簇的红外吸收谱。
According to the time correlation function theory, the infrared spectrum of clusters can be calculated by using the molecular dynamics simulation.
这篇综述概要介绍分子柔性对接技术的进展并重点介绍分子动力学模拟技术。
This review will outline the recent progress in flexible docking and focus on the molecular dynamics simulation techniques.
本文基于分子动力学模拟研究铝原子簇和碳原子簇轰击金薄膜的碰撞级联过程。
The aluminum and carbon clusters impacting on gold thin films have been studied by molecular dynamics (MD) simulation.
对气体分子动力学交通流模型的弛豫时间进行了改进，使之与密度及速度相关。
An improvement is made on relaxation time of gas-kinetic traffic model, and the density and velocity are taken into account.
利用同位旋相关的量子分子动力学模型研究了中能重离子碰撞中同位旋分馏过程。
The isospin fractionation in intermediate energy heavy ion collisions is studied by using isospin dependence quantum molecular dynamics model.
采用非平衡分子动力学(NEMD)方法分别模拟碳和锗纳米薄膜的法向热导率。
NEMD calculations are employed for the thermal conductivity of single crystal carbon and germanium films in normal direction.
对不同温度条件下的分子动力学模拟表明，氩的凝结系数随系统温度的升高而减小。
The molecular dynamics simulations for argon at different temperatures show that the condensation coefficient increases with the decrease of the system temperature.
本文还通过分子动力学模拟考察了第i类杂化膜与第ii类杂化膜扩散性质的差别。
The differences of diffusion properties between class I and class II hybrid membranes were also investigated by molecular dynamics simulation.
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。
We investigate in this paper the mechanism of energy transfer in homonuclear diatomic molecular solid system by the computer simulation with molecular dynamical method.
利用分子动力学模拟方法，从原子尺度上研究了类金刚石（DLC）薄膜生长过程。
Molecular dynamics simulations are performed to study the growth of diamond_like carbon (DLC) films on the atomic scale.
采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。
By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.
本文借助分子动力学模拟研究了极高应变率下固体铜和液体铜由平面冲击导致的断裂。
MD simulations are carried out to study spallation in solid and liquid copper incuded by planar shock loading at exteme strain rates.
用分子动力学方法可以有效地研究凝聚介质的激波压缩，并在许多领域得到了广泛应用。
The shock compression of condensed matter can be effectively dealt with by molecular dynamics, and has been applied to many fields of science.
第二章介绍我们所要用到的理论知识，主要是涉及分子动力学，分子势能函数和分子结构。
The chapter two introduces the theories which we use, mainly involving the molecular dynamics, the molecular potential energy function and molecular structures.
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