【摘 要】
：
主要介绍分子动力学模拟的基本原理,阐述分子动力学方法的运动方程、数值解法、势函数、边界条件、适用系综以及体系相关性质的计算。最后指出分子动力学模拟方法的优势和发
论文部分内容阅读
主要介绍分子动力学模拟的基本原理,阐述分子动力学方法的运动方程、数值解法、势函数、边界条件、适用系综以及体系相关性质的计算。最后指出分子动力学模拟方法的优势和发展方向。
The basic principle of molecular dynamics simulation is mainly introduced. The equations of motion, numerical solution, potential functions, boundary conditions, applicable ensembles and the calculation of the relative properties of the system are described. Finally, the advantages and development directions of molecular dynamics simulation are pointed out.
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