研究了恒温分子动力学模拟中系统能量的演化问题,数值结果显示广义质量Q对应了系统对外界作用的敏感程度,是一种系统惯量.Q值减小,系统惯量就减小,系统达到平衡状态所需的时间就更长,系统能量的相对波动也更大,外界对系统的作用更明显.
We simulate the evolvement of system enegy for constant temperature molecular dynamics, and conclude that the generalized mass Q is the inertia of system which determines the sensitivity of system to external influence. If Q decreases,the inertia of system decreases,it takes long to reach equilibrium,and the relative fluctuation of system energy increanses,and the system is more sensitive to external influence.