{
  "annotation_id": "0eb37183-0ec6-47fd-ae3f-9f817a1db116",
  "date_created": "2026-03-02T18:01:24.951000Z",
  "date_modified": "2026-03-02T18:01:24.951000Z",
  "file_hash": "06717bd064e263f7029a4b083697996e30e54ad06d3d2b8042662060fd3ea740",
  "private": false,
  "record": {
    "abstract": "We present a new algorithm for isothermal-isobaric molecular-dynamics\nsimulation. The method uses an extended Hamiltonian with an Andersen piston\ncombined with the Nos\u0027e-Poincar\u0027e thermostat, recently developed by Bond,\nLeimkuhler and Laird [J. Comp. Phys., 151, (1999)]. This\nNos\u0027e-Poincar\u0027e-Andersen (NPA) formulation has advantages over the\nNos\u0027e-Hoover-Andersen approach in that the NPA is Hamiltonian and can take\nadvantage of symplectic integration schemes, which lead to enhanced stability\nfor long-time simulations. The equations of motion are integrated using a\nGeneralized Leapfrog Algorithm and the method is easy to implement, symplectic,\nexplicit and time reversible. To demonstrate the stability of the method we\nshow results for test simulations using a model for aluminum.",
    "arxiv_id": "physics/9903009",
    "authors": [
      "Jess B. Sturgeon",
      "Brian B. Laird"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "doi": "10.1063/1.480502",
    "title": "Symplectic algorithm for constant-pressure molecular dynamics using a   Nose-Poincare thermostat",
    "url": "https://arxiv.org/abs/physics/9903009"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "6d4567d1-517d-42a7-beac-2ea9821f99e1",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}