{
  "annotation_id": "9329ccbf-07f1-4da4-8a3b-86ff84c47686",
  "date_created": "2026-03-02T18:00:42.613000Z",
  "date_modified": "2026-03-02T18:00:42.613000Z",
  "file_hash": "d9320a1d085daa4cd94cf96704a3f1d0971347b62d46aea11dd1837c001e12d3",
  "private": false,
  "record": {
    "abstract": "In this paper we compare different force fields that are widely used\n(Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical\nsimulations containing aqueous NaCl. We show that the uncertainties of the\nmicroscopic parameters of, in particular, sodium and, to a lesser extent,\nchloride translate into large differences in the computed radial-distribution\nfunctions. This uncertainty reflects the incomplete experimental knowledge of\nthe structural properties of ionic aqueous solutions at finite molarity.We\ndiscuss possible implications on the computation of potential of mean force and\neffective potentials.",
    "arxiv_id": "physics/0211059",
    "authors": [
      "Michael Patra",
      "Mikko Karttunen"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.bio-ph"
    ],
    "doi": "10.1002/jcc.10417",
    "journal_ref": "J. Comput. Chem. 25, 678-689 (2004)",
    "title": "Systematic comparison of force fields for microscopic simulations of   NaCl in aqueous solutions: Diffusion, free energy of hydration and structural   properties",
    "url": "https://arxiv.org/abs/physics/0211059"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "a3e61f51-35c9-4855-bd06-71f032e3a3b4",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}