{
  "id": "cond-mat/0610169",
  "version": "v1",
  "published": "2006-10-06T08:44:29.000Z",
  "updated": "2006-10-06T08:44:29.000Z",
  "title": "Effective Sampling in the Configurational Space by the Multicanonical-Multioverlap Algorithm",
  "authors": [
    "Satoru G. Itoh",
    "Yuko Okamoto"
  ],
  "comment": "15 pages, (Revtex4), 9 figures",
  "doi": "10.1103/PhysRevE.76.026705",
  "categories": [
    "cond-mat.stat-mech"
  ],
  "abstract": "We propose a new generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multi-dimensional, energy-overlap space and explores widely in the configurational space including specific configurations, where the overlap of a configuration with respect to a reference state is a measure for structural similarity. We apply the multicanonical-multioverlap molecular dynamics method to a penta peptide, Met-enkephalin, in vacuum as a test system. We also apply the multicanonical and multioverlap molecular dynamics methods to this system for the purpose of comparisons. We see that the multicanonical-multioverlap molecular dynamics method realizes effective sampling in the configurational space including specific configurations more than the other two methods. From the results of the multicanonical-multioverlap molecular dynamics simulation, furthermore, we obtain a new local-minimum state of the Met-enkephalin system.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2006-10-06T08:44:29.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "configurational space",
      "multicanonical-multioverlap algorithm",
      "dynamics method realizes effective",
      "multicanonical-multioverlap molecular dynamics method realizes",
      "method realizes effective sampling"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "publisher": "APS",
      "journal": "Phys. Rev. E"
    },
    "note": {
      "typesetting": "RevTeX",
      "pages": 15,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}