Optimizing replica exchange moves for molecular dynamics

被引：21

作者：

Nadler, Walter ^{[1
]}

Hansmann, Ulrich H. E.

机构：

[1] Forschungszentrum Julich, John Von Neumann Inst Comp, D-52425 Julich, Germany

[2] Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA

来源：

PHYSICAL REVIEW E | 2007年 / 76卷 / 05期

关键词：

D O I：

10.1103/PhysRevE.76.057102

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

We sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations as well as new applications of the method.

引用

页数：4

共 19 条

[1]

Allen M.P., 1989, Computer Simulation of Liquids

[2]

BECK C, 2005, P ER WORKSH COMPL ME

[3]

BINDER K., 2005, GLASSY MAT DISORDERE

[4] Accelerating the replica exchange method through an efficient all-pairs exchange [J].

Brenner, Paul ;

Sweet, Christopher R. ;

VonHandorf, Dustin ;

Izaguirre, Jesus A. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (07)

[5]

FERRENBERG AM, 1989, PHYS REV LETT, V63, P1658, DOI 10.1103/PhysRevLett.63.1658.2

[6] NEW MONTE-CARLO TECHNIQUE FOR STUDYING PHASE-TRANSITIONS [J].

FERRENBERG, AM ;

SWENDSEN, RH .

PHYSICAL REVIEW LETTERS, 1988, 61 (23) :2635-2638

[7]

Frenkel D., 2002, Understanding Molecular Simulation

[8] ANNEALING MARKOV-CHAIN MONTE-CARLO WITH APPLICATIONS TO ANCESTRAL INFERENCE [J].

GEYER, CJ ;

THOMPSON, EA .

JOURNAL OF THE AMERICAN STATISTICAL ASSOCIATION, 1995, 90 (431) :909-920

[9] Parallel tempering algorithm for conformational studies of biological molecules [J].

Hansmann, UHE .

CHEMICAL PHYSICS LETTERS, 1997, 281 (1-3) :140-150

[10] Exchange Monte Carlo method and application to spin glass simulations [J].

Hukushima, K ;

Nemoto, K .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1996, 65 (06) :1604-1608

← 1 2 →