Theoretical basis and accuracy of a non-iterative polarization protocol in molecular mechanics energy function calculations

被引：15

作者：

Palmo, K

Krimm, S

机构：

[1] Univ Michigan, Biophys Res Div, Ann Arbor, MI 48109 USA

[2] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 395卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2004.07.062

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：

The theory of dipole polarization as used in molecular mechanics energy functions is analyzed, and the difference in induction energy between an iterative (self-consistent) and non-iterative (one-step) scheme is derived. It is concluded that this difference is bound to be small in most cases, so that a non-iterative polarization model can be expected to give a satisfactory representation of the induction energy. This is demonstrated with examples of configurations of water molecules. The advantages of a one-step procedure are discussed. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：133 / 137

页数：5

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