Equilibrium free energies from nonequilibrium metadynamics

被引：340

作者：

Bussi, G ^{[1
]}

Laio, A ^{[1
]}

Parrinello, M ^{[1
]}

机构：

[1] Eidgenossische Tech Hochsch Zurich, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 96卷 / 09期

关键词：

D O I：

10.1103/PhysRevLett.96.090601

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In this Letter we propose a new formalism to map history-dependent metadynamics in a Markovian process. We apply this formalism to model Langevin dynamics and determine the equilibrium distribution of a collection of simulations. We demonstrate that the reconstructed free energy is an unbiased estimate of the underlying free energy and analytically derive an expression for the error. The present results can be applied to other history-dependent stochastic processes, such as Wang-Landau sampling.

引用

页数：4

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