Application of the RESP methodology in the parametrization of organic solvents
Application of the RESP methodology in the parametrization of organic solvents
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DOI：
10.1021/jp9717655
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发表时间：
1998-10-08
影响因子：
3.3
通讯作者：
Kollman, PA
中科院分区：
文献类型：
--
作者：
Fox, T;Kollman, PA
我们提出了非水溶剂二甲基亚砜，乙醇，四氯化碳，三氯甲烷，和二氯甲烷，这是兼容的最新琥珀力场康奈尔等（J.美国。化学分析1995，117，5179-5197）。与一般程序产生新的参数和RESP方法来获得原子电荷，我们实现灵活的全原子溶剂模型，其密度，蒸发热，扩散常数和旋转相关时间，特别是对于一个通用的闹剧场，在良好的协议与现有的实验数据。
We present parametrizations for the nonaqueous solvents dimethyl sulfoxide, ethanol, CCl4, CHCl3, and CH2Cl2 that are compatible with the recent AMBER force field by Cornell et al. (J. Am. Chem. Sec. 1995, 117, 5179-5197). With the general procedure for generating new parameters and the RESP approach to obtain the atomic charges, we achieve flexible all-atom solvent models whose density, heat of vaporization, diffusion constant, and rotational correlation times are-especially for a generic farce field-in good agreement with available experimental data.