Analyzing biased Monte Carlo and molecular dynamics simulations

被引：69

作者：

Bartels, C ^{[1
]}

机构：

[1] Univ Strasbourg, Inst Le Bel, Lab Chim Biophys, F-67000 Strasbourg, France

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 331卷 / 5-6期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1016/S0009-2614(00)01215-X

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：

Using the maximum likelihood method, a formalism is derived to analyze a series of biased Monte Carlo or molecular dynamics simulations. The formalism is applied to different examples, in particular the estimation of thermodynamic properties of molecular systems such as potentials of mean force and free energy differences. The formalism is shown to be a generalization of existing methods that are known to be efficient. For the derivation, it is assumed that the values of the distribution function of subsequent states that are analyzed are uncorrelated. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：446 / 454

页数：9

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