【摘要】 本文阐述了分子动力学模拟的原理,清楚地解释了力场、牛顿运动方程及其数值解法、系综、周期性边界条件、积分步长等基本概念.分析和总结了分子动力学模拟的功能、特点和应用,特别是在材料科中的应用情况进行了简要概述.更多还原

【Abstract】 This paper expounded the basic principle of method of molecular dynamics simulation from the aspects of force field,Newtonian equation of motion and its numerical solution,ensemble,periodic boundary condition,integration step and so on.The functions,characteristics and application of molecular dynamics simulation were analyzed and summed up.更多还原