molecular-dynamics
molecular-dynamics is a Chemistry & materials skill for AI agents, published by Zaoqu-Liu in the ScienceClaw repository on GitHub. Skillspace rates molecular-dynamics D (66/100) and it passed the safety scan; the rating is based on static analysis only.
Autonomous molecular dynamics simulation pipeline inspired by DynaMate (2026). Designs, executes, and analyzes complete MD workflows for protein and protein-ligand systems. Covers structure retrieval, system preparation, minimization, equilibration, production, and trajectory analysis (RMSD, RMSF, hydrogen bonds, binding free energy). Uses OpenMM as the primary engine with AmberTools for preparation. Self-correcting — detects and fixes common simulation failures. Use when users ask for MD simulations, protein stability analysis, binding free energy calculations, or "跑个分子动力学模拟". Requires OpenMM and optionally AmberTools.
- Grade
- D
- Quality
- 66 / 100
- Safety
- Passed
- GitHub stars
- 56
Unproven: rated by static analysis only, not yet compared head-to-head.
This rating describes the version of the repository we crawled; it may have changed since, so go by its current files.
Our review
- Architecture
- 96 / 100
- Maturity
- Basic: a single SKILL.md
- Security scan
- No issues found
- License
- MIT
- Adoption
- Adopted by 0 other repositories, in 0 collections
Not checked yet
- Not judged on the rubric yet (not a contender in its category)
- No blind task eval yet
- Scope (portable / vendor / repo-internal) not assessed; only the top of each category is read for scope
- Sibling files (scripts, references) not fetched; security scan covers SKILL.md only
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