{
  "annotation_id": "934998e7-0062-469a-9bbf-44432445e014",
  "date_created": "2026-03-02T18:01:21.788000Z",
  "date_modified": "2026-03-02T18:01:21.788000Z",
  "file_hash": "2beab216f2bd6818da4cc4cfe16ba6def151f4b78693b7a16f28ad02bb59487a",
  "private": false,
  "record": {
    "abstract": "A new approach is developed to integrate numerically the equations of motion\nfor systems of interacting rigid polyatomic molecules. With the aid of a\nleapfrog framework, we directly involve principal angular velocities into the\nintegration, whereas orientational positions are expressed in terms of either\nprincipal axes or quaternions. As a result, the rigidness of molecules appears\nto be an integral of motion, despite the atom trajectories are evaluated\napproximately. The algorithm derived is free of any iterative procedures and it\nallows to perform both energy- and temperature-conserving simulations. The\ncorresponding integrators are time reversible but the symplectic behaviour is\nonly achieved in mean. Symplectic versions are also described. The provide the\nconservation of volume in phase space precisely at each time step and,\nmoreover, lead to exact solutions for angular velocities in the inertial-motion\nregime. It is shown that the algorithm exhibits excellent stability properties\nand conserves the energy even somewhat better than the atomic-constraint\ntechnique.",
    "arxiv_id": "physics/9901024",
    "authors": [
      "Igor P. Omelyan"
    ],
    "categories": [
      "physics.comp-ph",
      "physics.chem-ph"
    ],
    "title": "A new approach to the integration of rotational motion in systems with   interacting rigid bodies",
    "url": "https://arxiv.org/abs/physics/9901024"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "bbe13919-3a6d-4cf7-abe9-dfb1294968e0",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}