{
  "meta": {
    "api_type": "NWO Projects API",
    "version": "1.0.2",
    "licence": {
      "name": "CC0 1.0 Universal",
      "url": "https://creativecommons.org/publicdomain/zero/1.0",
      "description": "To the extent possible under law, all copyright and related or neighbouring rights have been waived worldwide to the data made available through this API."
    },
    "documentation": "https://doi.org/10.5281/zenodo.14918287",
    "release_date": "2025-08-20T00:00:00",
    "funder": "https://doi.org/10.13039/501100003246",
    "ror_id": "https://ror.org/04jsz6e67",
    "date": "2026-11-05T00:00:00",
    "count": 1,
    "per_page": 100,
    "pages": 1,
    "page": 1
  },
  "projects": [
    {
      "project_id": "SG-171-05171",
      "title": "Development of an Ab Initio Docking Algorithm - Furthering the aplication of Ab Quantumchemisstry to computational  drug design",
      "funding_scheme_id": 2264,
      "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2005 EW",
      "department": "Exacte en Natuurwetenschappen",
      "sub_department": "Exacte Wetenschappen",
      "start_date": "2005-12-01T00:00:00",
      "end_date": "2007-06-20T00:00:00",
      "reporting_year": 2005,
      "summary_nl": "This application is brought upon by the fact that HPC-Europa, in spite of granting the request, only make enough computer time available to effectively perform 1 (one), perhaps if all went well 2, calculation(s). As this calculation failed to converge, the project died before ever coming alive. The current project is a follow up on the NCF Challenge project SG171 of 2004. It is a collaboration between the Utrecht University and the startup company MolMO Services in Belgium,. All results will be freely published in the open literature\n\nMachine : \tAster - apart from the speed, the 2Gbyte memory/node is needed to store the Fock and density matrices in the current implementation.\n\nSuper ? :\tThe supercomputer is required as a single job may require up to a week on 60 processors. Needed is a lot of memory and we avoid IO.\n\nSoftware:\tWe use GAMESS-UK  and MPI.\n\nTypical run:\tWe have one type of run in mind, which will, if all goes well (and itr hasn't) take 10000 hours; We expect to require 4 successfull Hartree-Fock and following MolPot runs.\n\nPostprocessing:\te.g. docking studies using the Molecular Potential grids obtained on ASTER will e performed on the local machines of MolMo services, like Origin2000 and LINUX machines.\n\n\n\nIn total we ask for 60000 hours of time and hope for the best.\n\n\n\n",
      "summary_en": "This application is brought upon by the fact that HPC-Europa, in spite of granting the request, only make enough computer time available to effectively perform 1 (one), perhaps if all went well 2, calculation(s). As this calculation failed to converge, the project died before ever coming alive. The current project is a follow up on the NCF Challenge project SG171 of 2004. It is a collaboration between the Utrecht University and the startup company MolMO Services in Belgium,. All results will be freely published in the open literature\n\nMachine : \tAster - apart from the speed, the 2Gbyte memory/node is needed to store the Fock and density matrices in the current implementation.\n\nSuper ? :\tThe supercomputer is required as a single job may require up to a week on 60 processors. Needed is a lot of memory and we avoid IO.\n\nSoftware:\tWe use GAMESS-UK  and MPI.\n\nTypical run:\tWe have one type of run in mind, which will, if all goes well (and itr hasn't) take 10000 hours; We expect to require 4 successfull Hartree-Fock and following MolPot runs.\n\nPostprocessing:\te.g. docking studies using the Molecular Potential grids obtained on ASTER will e performed on the local machines of MolMo services, like Origin2000 and LINUX machines.\n\n\n\nIn total we ask for 60000 hours of time and hope for the best.\n\n\n\n",
      "project_members": [
        {
          "role": "Project leader",
          "member_id": 104182,
          "last_name": "Lenthe",
          "degree_pre_nominal": "dr.",
          "initials": "J.H.",
          "first_name": "Joop",
          "prefix": "van",
          "organisation": "Universiteit Utrecht||Faculteit Bètawetenschappen||Departement Scheikunde||Debye Instituut voor Nanomaterialen Wetenschap",
          "organisation_id": 81461,
          "ror": "https://ror.org/04pp8hn57",
          "active": false
        },
        {
          "role": "Main Applicant",
          "member_id": 104182,
          "last_name": "Lenthe",
          "degree_pre_nominal": "dr.",
          "initials": "J.H.",
          "first_name": "Joop",
          "prefix": "van",
          "organisation": "Universiteit Utrecht||Faculteit Bètawetenschappen||Departement Scheikunde||Debye Instituut voor Nanomaterialen Wetenschap||Soft Condensed Matter and Biophysics",
          "organisation_id": 81096,
          "ror": "https://ror.org/04pp8hn57",
          "active": true
        }
      ]
    }
  ]
}