经典分子动力学模拟的主要技术

An Overview on Classical Molecular Dynamics Simulation

综述了分子动力学模拟的基本原理、发展过程及主要应用,介绍了原子间势函数的发展及势参数的确定,给出了分子动力学模拟中相关的有限差分算法、初始条件及边界条件的选取、平衡态系综及其调控、感兴趣量的提取及主要过程。最后还指出了分子动力学模拟方法本身进一步的研究方向。

The principle and application of molecular dynamics and its progress are summarized. The interatomic potential, the related finite difference technique, the choice of initial and boundary conditions, the realization and control of equilibrium ensembles, the extraction of useful information and the main process of molecular dynamics are presented. Some directions of further researches of molecular dynamics simulation are pointed out.