{
  "annotation_id": "f3c2ed90-cac6-4db8-8f86-934113128d99",
  "date_created": "2026-03-02T18:01:21.786000Z",
  "date_modified": "2026-03-02T18:01:21.786000Z",
  "file_hash": "dc8bb53e7211e4035dc72bb3f9e0b6a6c21ace7edc1db151bb0a89d6ff2287bb",
  "private": false,
  "record": {
    "abstract": "A revised version of the quaternion approach for numerical integration of the\nequations of motion for rigid polyatomic molecules is proposed. The modified\napproach is based on a formulation of the quaternion dynamics with constraints.\nThis allows to resolve the rigidity problem rigorously using constraint forces.\nIt is shown that the procedure for preservation of molecular rigidity can be\nrealized particularly simply within the Verlet algorithm in velocity form. We\ndemonstrate that the presented method leads to an improved numerical stability\nwith respect to the usual quaternion rescaling scheme and it is roughly as good\nas the cumbersome atomic-constraint technique.",
    "arxiv_id": "physics/9901028",
    "authors": [
      "Igor P. Omelyan"
    ],
    "categories": [
      "physics.comp-ph",
      "physics.chem-ph"
    ],
    "doi": "10.1063/1.168642",
    "journal_ref": "Computers in Physics, vol. 12 No 1 Jan/Feb (1998) 97-103",
    "title": "On the numerical integration of motion for rigid polyatomics: The   modified quaternion approach",
    "url": "https://arxiv.org/abs/physics/9901028"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "5799e1e2-f421-4a1a-a7f8-4bb46b49b583",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}