{
  "id": "1401.6184",
  "version": "v2",
  "published": "2014-01-23T21:02:55.000Z",
  "updated": "2014-04-29T19:59:32.000Z",
  "title": "Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang-Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics",
  "authors": [
    "Christoph Junghans",
    "Danny Perez",
    "Thomas Vogel"
  ],
  "doi": "10.1021/ct500077d",
  "categories": [
    "cond-mat.stat-mech",
    "cond-mat.mtrl-sci",
    "cond-mat.soft",
    "physics.comp-ph"
  ],
  "abstract": "We show direct formal relationship between the Wang-Landau iteration [PRL 86, 2050 (2001)], metadynamics [PNAS 99, 12562 (2002)] and statistical temperature molecular dynamics [PRL 97, 050601 (2006)], the major Monte Carlo and molecular dynamics work-horses for sampling from a generalized, multicanonical ensemble. We demonstrate that statistical temperature molecular dynamics (which is formally derived from the Wang-Landau method), augmented by the introduction of kernel updates of the statistical temperature, generates dynamics which are indistinguishable from a corresponding metadynamics simulation. We also show that the use of a Gaussian kernel significantly improves the performance of statistical temperature molecular dynamics, highlighting the practical benefits of this improved formal understanding.",
  "revisions": [
    {
      "version": "v2",
      "updated": "2014-04-29T19:59:32.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "statistical temperature molecular dynamics",
      "multicanonical ensemble",
      "metadynamics",
      "wang-landau sampling",
      "equivalence"
    ],
    "tags": [
      "journal article"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2014arXiv1401.6184J"
    }
  }
}