Optimal allocation of replicas in parallel tempering simulations

被引：201

作者：

Rathore, N ^{[1
]}

Chopra, M ^{[1
]}

de Pablo, JJ ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Biol & Chem Engn, Madison, WI 53706 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 02期

关键词：

D O I：

10.1063/1.1831273

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 have studied the efficiency of parallel tempering simulations for a variety of systems including a coarse-grained protein, an atomistic model polypeptide, and the Lennard-Jones fluid. A scheme is proposed for the optimal allocation of temperatures in these simulations. The method is compared to the existing empirical approaches used for this purpose. Accuracy associated with the computed thermodynamic quantities such as specific heat is also computed and their dependence on the trial-exchange acceptance rate is reported. (C) 2005 American Institute of Physics.

引用

页数：8

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