A severe artifact in simulation of liquid water using a long cut-off length: Appearance of a strange layer structure

被引：51

作者：

Yonetani, Y ^{[1
]}

机构：

[1] Japan Atom Energy Res Inst, Ctr Promot Computat Sci & Engn, Kyoto 6190215, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 406卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.02.073

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：

We report that a severe artifact appeared in molecular dynamics simulation of bulk water using the long cut-off length 18 angstrom. Our result shows that increasing the cut-off length does not always improve the simulation result. Moreover, the use of the long cut-off length can lead to a spurious result. It is suggested that the simulation of solvated biomolecules using such a long cut-off length, which has been often performed, may contain an unexpected artifact. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：49 / 53

页数：5

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