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阐述分子动力学模拟的基本步骤,给出求解所需的运动方程,介绍在模拟和计算过程中产生的误差,并给出减小和避免误差的方法。
The basic steps of molecular dynamics simulation are described. The equations of motion needed for solution are given. The errors introduced in the simulation and calculation are introduced. The methods to reduce and avoid errors are also given.