total molecular energy 分子总能量
Now, it has been applied to calculating atomic and molecular polarization rate, susceptibility, total energy, bond energy etc.
目前已被广泛用来计算原子和分子的极化率、磁化率、总能量、键能等。
The effects of initial different crystal lattice of simulated system on balance temperature and cut-off radius on total balance energy were discussed in NVE ensemble by molecular dynamics simulation.
本文应用分子动力学模拟方法，讨论了NVE系综中不同初始晶格类型对模拟系统平衡温度和截断半径对模拟系统平衡总能的影响。
The molecular geometry and the fundamental vibrational frequency are insensitive to the computation conditions, while the total energy and bond energy are pretty sensitive.
分子几何构型和振动基频对计算条件不太敏感，总能量和键能对计算结果较敏感。
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