【摘要】 综述了分子动力学模拟技术的发展,介绍了分子动力学的基本原理、有关的有限差分技术、势函数的发展、初始条件和边界条件的选取、平衡态系综及其调控、感兴趣量的提取、分子动力学的特别用途以及与其他计算方法的结合.最后还指出了分子动力学模拟方法本身进一步研究的方向.更多还原

【Abstract】 The principle of molecular dynamics, the progress in related finite difference technique and interatomic potentiak, the choice of initial and boundary conditions, the realization and control of equilibrium ensembles, the extraction of useful information, and the special use of molecular dynamics and its combination with other computational methods are summarized. Some directions of further researches on of molecular dynamics simulation are pointed out.更多还原