Iterative unbiasing of quasi-equilibrium sampling

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{
  "revision": 1, 
  "id": "377", 
  "created": "2020-05-12T13:53:58.790726+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2020.0044/v1", 
    "status": "published", 
    "title": "Iterative unbiasing of quasi-equilibrium sampling", 
    "mcid": "2020.0044/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "The .zip file contains the input files necessary to perform the calculation and the postprocessing described in the paper. There are further discussion in README.md files present in the subdirectory of the .zip file.", 
        "key": "ITRE_plumed_inputs.zip", 
        "size": 13580955, 
        "checksum": "md5:2c570b77fca08c14ce57b7a915483519"
      }
    ], 
    "owner": 39, 
    "_oai": {
      "id": "oai:materialscloud.org:377"
    }, 
    "keywords": [
      "Enhanced Sampling", 
      "Molecular Dynamics", 
      "Statistical Mechanics", 
      "EPFL", 
      "ERC", 
      "SNSF"
    ], 
    "conceptrecid": "376", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.jctc.9b00907", 
        "url": "https://pubs.acs.org/doi/10.1021/acs.jctc.9b00907", 
        "comment": "Paper in which the method is described.", 
        "citation": "F. Giberti, B. Cheng, G. A. Tribello, M. Ceriotti, Journal of Chemical Theory and Computation, 16, 1, 100-107, (2020)."
      }
    ], 
    "publication_date": "Apr 27, 2020, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "377", 
    "description": "This repository contains the PLUMED-2 input files required to generate the data used in the ITRE publications. ITRE is a method to reweight Molecular Dynamics trajectory biased with a history-dependent potential (such as Metadynamics), and calculate unbiased thermodynamic observables. Since it uses the trajectory itself as a proxy of a grid, its scaling does not depend on the dimensionality of the space explored. In addition, thanks to its formulation, it is less affected by out-of-equilibrium points that characterize the early stages of a biased calculation and are usually discarded. Thanks to this feature, it can be used to increase the statistics when evaluating a thermodynamic observable from biased calculation.", 
    "version": 1, 
    "contributors": [
      {
        "email": "federico.giberti@epfl.ch", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling, Institute of Materials, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
        ], 
        "familyname": "Giberti", 
        "givennames": "Federico"
      }, 
      {
        "email": "bc509@cam.ac.uk", 
        "affiliations": [
          "Trinity College, University of Cambridge, Cambridge CB2 1TQ, United Kingdom"
        ], 
        "familyname": "Cheng", 
        "givennames": "Bingqing"
      }, 
      {
        "email": "g.tribello@qub.ac.uk", 
        "affiliations": [
          "Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast, BT14 7EN, United Kingdom"
        ], 
        "familyname": "Tribello", 
        "givennames": "Gareth"
      }, 
      {
        "email": "michele.ceriotti@epfl.ch", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling, Institute of Materials, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
        ], 
        "familyname": "Ceriotti", 
        "givennames": "Michele"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2020-04-27T00:00:00+00:00"
}