Global free-energy landscapes as a smoothly joined collection of local maps

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{
  "revision": 5, 
  "id": "849", 
  "created": "2021-05-06T17:38:47.653845+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:py-h3", 
    "status": "published", 
    "title": "Global free-energy landscapes as a smoothly joined collection of local maps", 
    "mcid": "2021.72", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "zip files containing the inputs for plumed-2.0 to reproduce ATLAS calculation", 
        "key": "atlas_inputs_plumed.zip", 
        "size": 243925093, 
        "checksum": "md5:b30be7a1a0673cc732fbf85dffd0f291"
      }
    ], 
    "owner": 39, 
    "_oai": {
      "id": "oai:materialscloud.org:849"
    }, 
    "keywords": [
      "enhanced sampling", 
      "molecular dynamics", 
      "machine learning", 
      "SNSF", 
      "EPFL", 
      "ERC"
    ], 
    "conceptrecid": "848", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.jctc.0c01177", 
        "url": "https://doi.org/10.1021/acs.jctc.0c01177", 
        "comment": "Paper in which the method is described  and benchmarked", 
        "citation": "F. Giberti, G. Tribello, M. Ceriotti J.Chem.TheoryComput.XXXX, XXX, XXX\u2212XXX (in press)"
      }, 
      {
        "type": "Preprint", 
        "doi": "2011.07987", 
        "url": "https://arxiv.org/abs/2011.07987", 
        "comment": "ArXiv preprint of the paper", 
        "citation": "F. Giberti, G. Tribello, M. Ceriotti arXiv:2011.07987 [physics.chem-ph]"
      }
    ], 
    "publication_date": "May 08, 2021, 11:54:14", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "849", 
    "description": "This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling (ATLAS). The techinque is implemented in plumed-2.0 and the input file are included in the repository, as well as a few scripts to postprocess the calculations and reproduce the plots presented in the paper", 
    "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": "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": 100
  }, 
  "updated": "2021-05-08T09:54:14.581080+00:00"
}