The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water

被引：48

作者：

Takenaka, Norio ^{[1
,2
]}

Kitamura, Yukichi ^{[1
]}

Koyano, Yoshiyuki ^{[1
,2
]}

Nagaoka, Masataka ^{[1
,2
]}

机构：

[1] Nagoya Univ, Grad Sch Informat Sci, Chikusa Ku, Nagoya, Aichi 4648601, Japan

[2] JST CREST, Chiyoda Ku, Tokyo 1020075, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 524卷

基金：

日本科学技术振兴机构;

关键词：

LENNARD-JONES PARAMETERS; MECHANICAL METHOD; ONIOM-XS; MODEL;

D O I：

10.1016/j.cplett.2011.12.053

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 treatment is proposed for application to a solute-solvent system of adaptive multiscale QM/MM-MD method that enables the solvent molecules to flow across the boundary between the QM and MM regions by introducing the transition (T) one. In contrast to previous treatments, we define both the QM and T regions by using a number of solvent molecules around the solute, instead of the distance from it. For demonstration, we have applied it to pure water; it has shown that the present method can work effectively with a shorter computation time linearly-scaled by the number of QM calculations. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：56 / 61

页数：6

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