介绍分子动力学的基本原理、算法，阐述它在研究纳米机械加工机理中的重要作用。
The basic principle and algorithm of molecular dynamics are described in this paper, the importance in the study of the mechanism of Nanometric Machining is also discussed.
（包含剂量效应的稀有事件算法）方法可以很好的加速含剂量效应的离子注入的分子动力学模拟。
The READE (Rare Event Algorithm with Dose Effect) method can well speed up the MD simulation of ion implantation with dose effect.
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。
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.
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.
总结了通过分子动力学模拟方法求得导热系数的物理模型和基本算法。
The physical models and fundamental algorithms of MD simulations appropriate for thermal conductivity computations are summarized.
采用分子动力学方法研究了N2分子在强激光场作用下的经典轨迹，并应用了现在较优越的数值方法——辛算法来求解方程，这使计算结果更加令人信服。
In this paper, the classical trajectories of a diatomic macular N2 in strong laser field are calculated by symplectic scheme, which makes the results believed by others.
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。
A new method for the acceleration of MD (molecular dynamics) simulation of ion implantation into crystalline targets is presented.
利用经典理论采用辛算法计算了一维氢分子在超短强激光脉冲作用下的存活、电离、解离和库仑爆炸的动力学行为。
The survival, ionization, dissociation and coulomb explode dynamics of a one-dimensional model of molecular hydrogen H2 under intense ultrashort laser pulses were classically simulated.
利用经典理论采用辛算法计算了一维氢分子在超短强激光脉冲作用下的存活、电离、解离和库仑爆炸的动力学行为。
The survival, ionization, dissociation and coulomb explode dynamics of a one-dimensional model of molecular hydrogen H2 under intense ultrashort laser pulses were classically simulated.
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