An efficient statistically converged average configuration for solvent effects

被引：154

作者：

Coutinho, K.

Georg, H. C.

Fonseca, T. L.

Ludwig, V.

Canuto, S.

机构：

[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

[2] Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 437卷 / 1-3期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/j.cplett.2007.02.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using statistically uncorrelated solute-solvent configurations generated by Monte Carlo simulation a simpler and efficient implementation of the averaged solvent electrostatic potential is made. An average configuration alone is used such that one single quantum mechanical calculation reproduces the converged statistical average obtained from the entire simulation. Applications are presented for solvent effects in a variety of properties of acetone and aminopurine in water. In all cases, excellent agreement is obtained using the average configuration and the average from the full statistical distribution. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：148 / 152

页数：5

共 28 条

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