Assessing the accuracy of metadynamics

被引：409

作者：

Laio, A ^{[1
]}

Rodriguez-Fortea, A ^{[1
]}

Gervasio, FL ^{[1
]}

Ceccarelli, M ^{[1
]}

Parrinello, M ^{[1
]}

机构：

[1] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 14期

关键词：

D O I：

10.1021/jp045424k

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：

Metadynamics is a powerful technique that has been successfully exploited to explore the multidimensional free energy surface of complex polyatomic systems and predict transition mechanisms in very different fields, ranging from chemistry and solid-state physics to biophysics. We here derive an explicit expression for the accuracy of the methodology and provide a way to choose the parameters of the method in order to optimize its performance.

引用

页码：6714 / 6721

页数：8

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