Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method

被引：46

作者：

Nagata, Takeshi ^{[1
]}

Fedorov, Dmitri G. ^{[1
]}

Kitaura, Kazuo ^{[1
,2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan

[2] Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 475卷 / 1-3期

关键词：

DENSITY-FUNCTIONAL THEORY; DYNAMICS FMO-MD; GEOMETRY OPTIMIZATIONS; ATOMIC CHARGES; SIMULATION; SYSTEMS;

D O I：

10.1016/j.cplett.2009.05.004

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 electrostatic potential in the Fragment Molecular Orbital (FMO) method describes the effect of the environment upon fragments, but approximations are necessary to achieve linear scaling. We have developed the derivative of the point charge approximation in this study to enable accurate and fast gradient calculations for geometry optimizations and molecular dynamics of large systems. The accuracy is tested in comparison with the numeric gradient for solvated sodium cation, water cluster, alpha-helix of polyalanine, and hydrated chignolin. The errors are found to be reduced by approximately one order of magnitude. (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：124 / 131

页数：8

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