CodeEntropy/tests/regression/baselines/water.json at 8fd566c5ae070f7c50afddea4243647a9cdc3ddf · CCPBioSim/CodeEntropy · GitHub

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{
  "args": {
    "top_traj_file": [
      "../../test_data/Liquids_simulation_data/GAFF/water/molecules.top",
      "../../test_data/Liquids_simulation_data/GAFF/water/trajectory.crd"
    ],
    "force_file": "../../test_data/Liquids_simulation_data/GAFF/water/forces.frc",
    "file_format": "MDCRD",
    "kcal_force_units": false,
    "selection_string": "all",
    "start": 0,
    "end": 1,
    "step": 1,
    "bin_width": 30,
    "temperature": 298.0,
    "verbose": false,
    "output_file": "/home/tdo96567/BioSim/temp/water/job008/output_file.json",
    "force_partitioning": 0.5,
    "water_entropy": true,
    "grouping": "molecules",
    "combined_forcetorque": true,
    "customised_axes": true
  },
  "provenance": {
    "python": "3.14.0",
    "platform": "Linux-6.6.87.2-microsoft-standard-WSL2-x86_64-with-glibc2.39",
    "codeentropy_version": "2.0.0",
    "git_sha": "cba3d8ea4118e00b25ee5a58d7ba951e4894b5c0"
  },
  "groups": {
    "0": {
      "components": {
        "united_atom:Transvibrational": 79.20298312418278,
        "united_atom:Rovibrational": 50.90260688502127,
        "united_atom:Conformational": 0.0
      },
      "total": 130.10559000920404
    }
  }
}