Well-tempered metadynamics: A smoothly converging and tunable free-energy method

被引：2219

作者：

Barducci, Alessandro ^{[1
,2
,3
]}

Bussi, Giovanni ^{[3
]}

Parrinello, Michele ^{[3
]}

机构：

[1] Fic Ctr Studi & Ric Enrico Fermi, Museo Storico, I-00184 Rome, Italy

[2] Ist Nazl Fis Nucl, Sez Roma Tor Vergata, I-00133 Rome, Italy

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

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 02期

关键词：

D O I：

10.1103/PhysRevLett.100.020603

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a method for determining the free-energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting cases. Convergence and errors can be rigorously and easily controlled. The parameters of the simulation can be tuned so as to focus the computational effort only on the physically relevant regions of the order parameter space. The algorithm is tested on the reconstruction of an alanine dipeptide free-energy landscape.

引用

页数：4

共 39 条

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