:

Jia-Yi Zhu1, Qi Liu1, Xiao-Nan Jiang1

  • 1School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, China. qh@lnnu.edu.cn.

概括

这项研究改进了用于分子动力学模拟的可极化键双极力场 (PBFF). 优化的PBFF精确计算结构特征,频率和相互作用能量,提高模拟可靠性.

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