A temperature predictor for parallel tempering simulations

被引：417

作者：

Patriksson, Alexandra ^{[1
]}

van der Spoel, David ^{[1
]}

机构：

[1] Uppsala Univ, Dept Cell & Mol Biol, SE-75124 Uppsala, Sweden

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 15期

关键词：

D O I：

10.1039/b716554d

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：

An algorithm is proposed that generates a set of temperatures for use in parallel tempering simulations ( also known as temperature- replica exchange molecular dynamics simulations) of proteins to obtain a desired exchange probability P-des. The input consists of the number of protein atoms and water molecules in the system, information about the use of constraints and virtual sites and the lower temperature limits. The temperatures generated yield probabilities which are very close to Pdes ( correlation 97%), independent of force. field and over a wide temperature range.

引用

页码：2073 / 2077

页数：5

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