Molecular dynamics simulation skill. GROMACS/OpenMM simulation setup, force field selection, trajectory analysis, free energy calculations, and enhanced sampling methods.
Molecular dynamics simulation skill. GROMACS/OpenMM simulation setup, force field selection, trajectory analysis, free energy calculations, and enhanced sampling methods.
logs/process-log.jsonl.report.md: concise method, results, interpretation, and file inventory in the user's language.results/: structured outputs, metrics, model artifacts, or extracted findings.figures/: English-only charts, diagrams, or panels when visual output is needed.data/: processed or derived datasets when transformation occurs.report.md and logs/process-log.jsonl reference the generated artifacts.