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介绍了分子动力学模拟中常用的几种积分计算方法及其精度。为比较积分计算方法对分子动力学模拟结果的影响,通过模拟液态氩为介质的流体模型,比较了不同数值计算方法下所算得的输运系数结果。为不同情况下分子动力学数值计算方法的正确选择提供了参考。
Several calculation methods and their precision which are commonly used in molecular dynamics simulation are introduced. In order to compare the influence of the integral calculation method on the molecular dynamics simulation results, the transport coefficient results calculated under different numerical calculation methods were compared by simulating the fluid model of liquid argon. It provides a reference for the correct choice of molecular dynamics numerical calculation under different conditions.