Mean field QM/MM method: Average position approximation

Fengchao Cui

doi:10.1063/1.4803143

2013-05-07

PRE

Fengchao Cui

李

李晖 (Hui Li) *

DOI：10.1063/1.4803143

原文链接

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摘要

En 中文

The average position mean field combined quantum mechanical (QM) and molecular mechanical (MM) method, denoted as QM/< MM >, is described. This method can drastically reduce the QM/< MM > molecular dynamics simulation time to a level similar to pure MM methods, enabling the sampling of millions of configurations. A rigorous analysis shows that there is a general and significant error (up to 7 kcal/mol) in mean field QM/< MM > methods arising from the loss of instantaneous polarization of the QM electronic wavefunction. To reach high level of accuracy and efficiency, polarizable force field should be used to represent the QM region in mean field QM/< MM > methods. (C) 2013 AIP Publishing LLC.

Keyword:

LOW-LYING STATES

BASIS-SET

DEPENDENCE

MODEL

WATER

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对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。

期刊

Journal of Chemical Physics

IF:

3.1

论文数:

7.2W

被引数:

23.2W

机构

University of Nebraska System

学者数:

2.7W

论文数: 2.3W

被引数: 58

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