Replica-exchange simulated tempering method for simulations of frustrated systems

被引：69

作者：

Mitsutake, A

Okamoto, Y ^{[1
]}

机构：

[1] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan

[2] Grad Univ Adv Studies, Dpet Funct Mol Sci, Okazaki, Aichi 4448585, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 332卷 / 1-2期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(00)01262-8

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 propose a new method fdr the determination of the weight factor for the simulated tempering method. In this method a short replica-exchange simulation is performed and the simulated tempering weight factor is obtained by the multiple-histogram reweighting techniques. The new algorithm is particularly useful for studying frustrated systems with rough energy landscape where the determination of the simulated tempering weight factor by the usual iterative process becomes very difficult. The effectiveness of the method is illustrated by taking an example for protein folding. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：131 / 138

页数：8

共 36 条

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