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。
Based on the principle of molecular mechanics, the total system potential energy of SWCNT, subjected to torsion only, is obtained.
基于分子力学的原理，系统总势能的单壁碳纳米管，进行扭转唯一，被获得。
The computing formulae of the Young's moduli of SWCNT are obtained by comparing the total molecular potential energy of a SWCNT with the strain energy of a corresponding cylindrical thin shell.
然后通过总势能与相应薄圆柱壳的应变能比较，推导出了单壁碳纳米管杨氏模量的计算公式。
The computing formulae of the Young's moduli of SWCNT are obtained by comparing the total molecular potential energy of a SWCNT with the strain energy of a corresponding cylindrical thin shell.
然后通过总势能与相应薄圆柱壳的应变能比较，推导出了单壁碳纳米管杨氏模量的计算公式。
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