{
  "annotation_id": "111e1a1e-faf8-4ce0-beaf-b13b45457b4b",
  "date_created": "2026-03-02T18:01:24.032000Z",
  "date_modified": "2026-03-02T18:01:24.032000Z",
  "file_hash": "8a87b5a053a178542bf8618d6a24f28ae2afbd1790c8edc7aa399166de9682f4",
  "private": false,
  "record": {
    "abstract": "We demonstrate an automatic method of force field development for molecular\nsimulations. Parameter tuning is taken as an optimization problem in many\ndimensions. The parameters are automatically adapted to reproduce known\nexperimental data such as the density and the heat of vaporization. Our method\nis more systematic than guessing parameters and, at the same time saves human\nlabour in parameterization. It was successfully applied to several molecular\nliquids: As a test, force fields for 2-methylpentane, tetrahydrofurane,\ncyclohexene and cyclohexane were developed.",
    "arxiv_id": "physics/9902056",
    "authors": [
      "Roland Faller",
      "Heiko Schmitz",
      "Oliver Biermann",
      "Florian M\u00fcller-Plathe"
    ],
    "categories": [
      "physics.comp-ph",
      "physics.chem-ph"
    ],
    "journal_ref": "J Comp Chem 20(10), 1009-1017 (1999)",
    "title": "Automatic Parameterization of Force Fields for Liquids by Simplex   Optimization",
    "url": "https://arxiv.org/abs/physics/9902056"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "6a5b5029-b19c-484c-99d2-ab3e1e96e837",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}