Selection of temperature intervals for parallel-tempering simulations

被引：137

作者：

Kone, A ^{[1
]}

Kofke, DA ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY 14260 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 20期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.1917749

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：

The criterion for selecting temperature intervals in parallel-tempering molecular simulations was discussed. The replica-exchange simulations were conducted using multiple phases spread across a range of temperatures. There is no specified upper limit to the temperature range. The results indicated that the temperatures in a parallel-tempering scheme should be set such that about 20% of all the swap attempts are accepted.

引用

页数：2

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