{
  "id": "1812.10802",
  "version": "v1",
  "published": "2018-12-27T19:31:06.000Z",
  "updated": "2018-12-27T19:31:06.000Z",
  "title": "Molecular simulations minimally restrained by experimental data",
  "authors": [
    "Huafeng Xu"
  ],
  "categories": [
    "cond-mat.stat-mech"
  ],
  "abstract": "One popular approach to incorporating experimental data into molecular simulations is to restrain the ensemble average of observables to their experimental values. Here I derive equations for the equilibrium distributions generated by restrained ensemble simulations and the corresponding expected values of observables. My results suggest a method to restrain simulations so that they generate distributions that are minimally perturbed from the unbiased distributions while reproducing the experimental values of the observables within their measurement uncertainties.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2018-12-27T19:31:06.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "molecular simulations",
      "experimental values",
      "observables",
      "incorporating experimental data",
      "equilibrium distributions"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}