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Running
Running
| { | |
| "category": "molecular_dynamics", | |
| "benchmarks": [ | |
| { | |
| "name": "MD_RMSD_AVG_NONNEGATIVE", | |
| "category": "molecular_dynamics", | |
| "description": "A finished MD simulation reports a non-negative average backbone RMSD.", | |
| "input": { | |
| "dataset": "simulation result", | |
| "engine": "OpenMM" | |
| }, | |
| "section": "md", | |
| "expected_output": { | |
| "rmsd_avg_angstrom": {"min": 0} | |
| }, | |
| "tolerance": {}, | |
| "ground_truth": "Physically, a structure cannot deviate by a negative distance from its reference frame.", | |
| "citation": "Eastman P, et al. OpenMM 8. J Phys Chem B 2024.", | |
| "source": "OpenMM", | |
| "stage": "curated", | |
| "difficulty": "easy", | |
| "version": 1 | |
| } | |
| ] | |
| } |