2007/07/23 by Yuji Sugita, Sugita, Yuji, Ayori Mitsutake +3
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Complex Network Analysis Techniques #FOS: Physical sciences #Protein Structure and Dynamics #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #Theoretical and Computational Physics #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.48550/arxiv.0707.3382
37 pages, (LaTeX2e), 5 figures
arxiv created 2007/07/23 · openalex publication_date 2007/07/23 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Conventional simulations of complex systems in the canonical ensemble suffer from the quasi-ergodicity problem. A simulation in generalized ensemble overcomes this difficulty by performing a random walk in potential energy space and other parameter space. From only one simulation run, one can obtain canonical-ensemble averages of physical quantities as functions of temperature by the single-histogram and/or multiple-histogram reweighting techniques. In this article we review the generalized-ensemble algorithms. Three well-known methods, namely, multicanonical algorithm, simulated tempering, and replica-exchange method, are described first. Both Monte Carlo and molecular dynamics versions of the algorithms are given. We then present further extensions of the above three methods.