Replica-exchange multicanonical algorithm and multicanonical replica-exchange method for simulating systems with rough energy landscape

被引：262

作者：

Sugita, Y

Okamoto, Y ^{[1
]}

机构：

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

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

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 329卷 / 3-4期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(00)00999-4

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 two efficient algorithms for configurational sampling of systems with rough energy landscape. The first one is a new method for the determination of the multicanonical weight factor. In this method, a short replica-exchange simulation is performed and the multicanonical weight factor is obtained by the multiple histogram reweighting techniques. The second one is a further extension of the first in which a replica-exchange multicanonical simulation is performed with a small number of replicas. These new algorithms are particularly useful for studying the protein folding problem. (C) 2000 Elsevier Science B.V, All rights reserved.

引用

页码：261 / 270

页数：10

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