On-the-fly free energy parameterization via temperature accelerated molecular dynamics

被引：23

作者：

Abrams, Cameron F. ^{[1
]}

Vanden-Eijnden, Eric ^{[2
]}

机构：

[1] Drexel Univ, Dept Chem & Biol Engn, Philadelphia, PA 19104 USA

[2] NYU, Courant Inst Math Sci, New York, NY 10012 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 547卷

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

SIMULATION;

D O I：

10.1016/j.cplett.2012.07.064

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：

We discuss a method for parametric calculation of free energy functions in arbitrary collective variables using molecular simulations. The method uses a variant of temperature accelerated molecular dynamics to evolve on-the-fly the parameters of the free energy function to their optimum values by minimization of a cumulative gradient error. We illustrate how the method performs using simple examples and discuss its application in the derivation of effective pairwise potentials for multiscale molecular simulations. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：114 / 119

页数：6

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