{
  "annotation_id": "6c399750-75ae-4e6c-a749-631044be0f4d",
  "date_created": "2026-03-02T18:00:35.798000Z",
  "date_modified": "2026-03-02T18:00:35.798000Z",
  "file_hash": "dbfe8babeca9599599d076333638842d090a6534cc4140c0201a3c102d7bf047",
  "private": false,
  "record": {
    "abstract": "We perform an extrapolative analysis of \"fast-growth\" free-energy-difference\n(DF) estimates of a computer-modeled, fully-solvated ethane\u003c-\u003emethanol\ntransformation. The results suggest that extrapolation can greatly reduce the\nsystematic error in DF estimated from a small number of very fast switches. Our\nextrapolation procedure uses block-averages of finite-data estimates, and\nappears to be particularly useful for broad, non-Gaussian distributions of data\nwhich produce substantial systematic errors with insufficient data. In every\ntested case, the extrapolative results were better than direct estimates.",
    "arxiv_id": "physics/0107066",
    "authors": [
      "Daniel M. Zuckerman",
      "Thomas B. Woolf"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.comp-ph",
      "physics.data-an"
    ],
    "title": "Extrapolative Analysis of Fast-Switching Free Energy Estimates in a   Molecular System",
    "url": "https://arxiv.org/abs/physics/0107066"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "dcdbe79d-13e2-4361-89a9-0dfc6a743534",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}