Development of ABEEMσΠ Fluctuating Charge Polarizable Force Field - Valence State Parameters of All

• 作 者: Zhong-ZhiYang;Jian-JiangWang;Dong-XiaZhao;
• 机 构: College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, P.R.China
• 出 处: International Conference on Theoretical and High Performance
• 发表日期: 2013年期

　　We select the model molecules that cover the most structures which contain transition metal atoms existed in Protein Data Bank (PDB), and optimize some other structures of model molecules at MP2/6-311G level in Gaussian 03.Then we calibrate the parameters (valence electronegativities and valence hardnesses parameters) of atom-bond electronegativity equalization method (ABEEMσn) through linear regression and least square methods.