{
  "annotation_id": "4210db9c-2aac-4ad2-ac38-09cdcc6088f8",
  "date_created": "2026-03-02T18:01:21.788000Z",
  "date_modified": "2026-03-02T18:01:21.788000Z",
  "file_hash": "816e63a89991e163b0168b94af6ffdde85db3f540d717265aa61332213cd8c64",
  "private": false,
  "record": {
    "abstract": "A new algorithm is introduced to integrate the equations of rotational\nmotion. The algorithm is derived within a leapfrog framework and the quantities\ninvolved into the integration are mid-step angular momenta and on-step\norientational positions. Contrary to the standard implicit method by Fincham\n[Mol. Simul., 8, 165 (1992)], the revised angular momentum approach presented\ncorresponds completely to the leapfrog idea on interpolation of dynamical\nvariables without using any extrapolations. The proposed scheme intrinsically\npreserves rigid molecular structures and considerably improves stability\nproperties and energy conservation. As is demonstrated on the basis of\nsimulations for water, it allows to reproduce correct results with extra large\nstep sizes of order 5 fs and 10 fs in the cases of energy- and\ntemperature-conserving dynamics, respectively. We show also that iterative\nsolutions can be avoided within our implicit scheme shifting from quaternions\nto the entire rotation-matrix representation.",
    "arxiv_id": "physics/9901025",
    "authors": [
      "Igor P. Omelyan"
    ],
    "categories": [
      "physics.comp-ph",
      "physics.chem-ph"
    ],
    "title": "A new leapfrog integrator of rotational motion. The revised   angular-momentum approach",
    "url": "https://arxiv.org/abs/physics/9901025"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "ef7bc0e4-dba7-474f-9277-0a25b2d782ef",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}