Replica exchange with nonequilibrium switches

被引：51

作者：

Ballard, Andrew J. ^{[1
]}

Jarzynski, Christopher ^{[1
,2
]}

机构：

[1] Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA

[2] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2009年 / 106卷 / 30期

基金：

美国国家科学基金会;

关键词：

parallel tempering; nonequilibrium work simulations; molecular dynamics; Monte Carlo; rough energy landscapes; MOLECULAR-DYNAMICS; SIMULATIONS; EFFICIENT; ENSEMBLE; SYSTEMS;

D O I：

10.1073/pnas.0900406106

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

We introduce a replica exchange (parallel tempering) method in which attempted configuration swaps are generated using non-equilibrium work simulations. By effectively increasing phase space overlap, this approach mitigates the need for many replicas. We illustrate our method by using a model system and show that it is able to achieve the computational efficiency of ordinary replica exchange, using fewer replicas.

引用

页码：12224 / 12229

页数：6

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