{
  "id": "cond-mat/0308360",
  "version": "v1",
  "published": "2003-08-18T22:43:29.000Z",
  "updated": "2003-08-18T22:43:29.000Z",
  "title": "Generalized-Ensemble Algorithms: Enhanced Sampling Techniques for Monte Carlo and Molecular Dynamics Simulations",
  "authors": [
    "Y. Okamoto"
  ],
  "comment": "28 pages, (LaTeX); a review article to appear in Journal of Molecular Graphics and Modelling",
  "categories": [
    "cond-mat.stat-mech",
    "q-bio.QM"
  ],
  "abstract": "In complex systems with many degrees of freedom such as spin glass and biomolecular systems, conventional simulations in canonical ensemble suffer from the quasi-ergodicity problem. A simulation in generalized ensemble performs a random walk in potential energy space and overcomes this difficulty. 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 five new generalized-ensemble algorithms which are extensions of the above methods.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2003-08-18T22:43:29.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "molecular dynamics simulations",
      "generalized-ensemble algorithms",
      "monte carlo",
      "enhanced sampling techniques",
      "potential energy space"
    ],
    "tags": [
      "review article"
    ],
    "note": {
      "typesetting": "LaTeX",
      "pages": 28,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2003cond.mat..8360O"
    }
  }
}