SkillPublic
molecular-dynamics
Runs and analyzes molecular dynamics simulations with OpenMM and MDAnalysis. Sets up protein/small molecule systems, defines force fields, runs energy minimization and production MD, and analyzes trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics.
69
Quality
87%
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Passed
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Scanned
- Repository
K-Dense-AI/scientific-agent-skills
- Revision
a1043ef
- Audited
- Security analysis
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