Agens molecular_dynamics

skill_id: molecular_dynamics name: molecular-dynamics description: Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics. version: 1.0.0 author: Kuan-lin Huang license: MIT tags:

• scientific-agent-skills
• molecular-dynamics tools: [] permissions: network: false filesystem: false shell: false agents:
• executor_agent enabled: true source: scientific-agent-skills entrypoint: entry.py readme: README.md input_schema: {} output_schema: type: object metadata: upstream_repo: K-Dense-AI/scientific-agent-skills upstream_skill: molecular-dynamics upstream_path: scientific-skills/molecular-dynamics/SKILL.md upstream_frontmatter: name: molecular-dynamics description: Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics. license: MIT metadata: skill-author: Kuan-lin Huang