An iterative procedure to determine Lennard-Jones parameters for their use in quantum mechanics/molecular mechanics liquid state simulations

被引：16
|
作者：
Martín, ME
Aguilar, MA
Chalmet, S
Ruiz-López, MF
机构：
[1] Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain
[2] Univ Nancy 1, CNRS, UMR 7565, Lab Chim Theor,Inst Nanceien Chim Mol, F-54506 Vandoeuvre Les Nancy, France
来源：
CHEMICAL PHYSICS | 2002年 / 284卷 / 03期
关键词：
D O I：
10.1016/S0301-0104(02)00785-1
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：
A new procedure to optimize Lennard-Jones (LJ) parameters for liquid state simulations using combined ab initio quantum mechanical and molecular mechanical potentials (QM/MM) is described. In this paper, the U parameters are determined in an iterative way taking advantage of the similarity between QM/MM simulations and computations using the averaged solvent electrostatic potential (ASEP) QM/MM approach. The procedure is illustrated through the study of structural and thermodynamic properties of liquid water. The optimized parameters improve significantly the results of previous QM/MM simulations at the same theoretical level. (C) 2002 Elsevier Science B.V. All rights reserved.
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页码：607 / 614
页数：8
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