{
  "schemaVersion": 1,
  "slug": "mdarena",
  "name": "mdarena",
  "description": "Access MDArena, 50 containerised molecular dynamics tasks — system preparation, parameterization, trajectory analysis, free energy, enhanced sampling — used to score coding agents. Map the catalogue and the per-task resource contract, check the force-field and PDB provenance, and find which 43 of the 50 run from a bare clone. Reads metadata only and never task content.",
  "category": "data",
  "version": "1.0.0",
  "author": "Heureka Labs",
  "license": "CC-BY-4.0",
  "tags": [
    "benchmark",
    "agents",
    "evaluation",
    "molecular-dynamics",
    "public-data"
  ],
  "covers": [
    "mdarena",
    "molecular dynamics",
    "md simulation",
    "benchmark",
    "agent evaluation",
    "computational chemistry",
    "gromacs",
    "amber",
    "openmm",
    "plumed",
    "openff",
    "openfe",
    "mdanalysis",
    "rdkit",
    "orca",
    "charmm36",
    "opls-aa",
    "force field",
    "free energy",
    "fep",
    "abfe",
    "rbfe",
    "umbrella sampling",
    "expanded ensemble",
    "membrane protein",
    "gpcr",
    "protein data bank",
    "canary",
    "contamination",
    "harbor"
  ],
  "papers": [
    "doi:10.48550/arXiv.2608.02642"
  ],
  "access": [
    "open",
    "registered"
  ],
  "updatedAt": "2026-08-29T07:52:41-04:00",
  "source": {
    "repo": "heurekalabsco/heurekaskills",
    "commit": "a489ab0a3533363928f0f0f65e2b9df98ec8a933",
    "path": "skills/mdarena"
  },
  "checksum": "sha256:5fff6f16163974772495b7b868962211402e62af12e3f938ae6f7fd90fc8288f",
  "signals": null,
  "files": [
    {
      "path": "SKILL.md",
      "url": "https://heurekaskills.com/mdarena/files/SKILL.md",
      "size": 58697,
      "sha256": "9fd74ac0292542a0a261bdf6a157485151c00a7cacdfc1e92511bd387e41b9f4"
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  ]
}