Parallel tempering: Theory, applications, and new perspectives

被引：1109

作者：

Earl, DJ

Deem, MW

机构：

[1] Rice Univ, Dept Bioengn, Houston, TX 77005 USA

[2] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

[3] Univ Oxford, Rudolf Peierla Ctr Theoret Phys, Oxford OX1 3NP, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2005年 / 7卷 / 23期

关键词：

D O I：

10.1039/b509983h

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 [物理化学]; 081704 [应用化学];

摘要：

We review the history of the parallel tempering simulation method. From its origins in data analysis, the parallel tempering method has become a standard workhorse of physicochemical simulations. We discuss the theory behind the method and its various generalizations. We mention a selected set of the many applications that have become possible with the introduction of parallel tempering, and we suggest several promising avenues for future research.

引用

收藏

页码：3910 / 3916

页数：7

相关论文

共 104 条

[1]

Field-theoretic simulations of polymer solutions: Finite-size and discretization effects [J].

Alexander-Katz, A ;

Moreira, AG ;

Sides, SW ;

Fredrickson, GH .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (01)

[2]

[Anonymous], PHYS REV E

[3]

[Anonymous], SPIN GLASSES RANDOM

[4]

[Anonymous], PHYS CHEM COMM

[5]

Simulation of the effects of chain architecture on the sorption of ethylene in polyethylene [J].

Banaszak, BJ ;

Faller, R ;

de Pablo, JJ .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (23) :11304-11315

[6]

Distribution of sodium cations in faujasite-type zeolite: A canonical parallel tempering simulation study [J].

Beauvais, C ;

Guerrault, X ;

Coudert, FX ;

Boutin, A ;

Fuchs, AH .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (01) :399-404

[7]

Exploration of conformational phase space in polymer melts: A comparison of parallel tempering and conventional molecular dynamics simulations [J].

Bedrov, D ;

Smith, GD .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (03) :1121-1124

[8]

A probabilistic solution to the MEG inverse problem via MCMC methods: The reversible jump and parallel tempering algorithms [J].

Bertrand, C ;

Ohmi, M ;

Suzuki, R ;

Kado, H .

IEEE TRANSACTIONS ON BIOMEDICAL ENGINEERING, 2001, 48 (05) :533-542

[9]

A hierarchical approach to protein molecular evolution [J].

Bogarad, LD ;

Deem, MW .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1999, 96 (06) :2591-2595

[10]

CRYSTALLOGRAPHIC R-FACTOR REFINEMENT BY MOLECULAR-DYNAMICS [J].

BRUNGER, AT ;

KURIYAN, J ;

KARPLUS, M .

SCIENCE, 1987, 235 (4787) :458-460

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