alterlab-molecular-dynamics
FeaturedRuns and analyzes molecular dynamics simulations with OpenMM and MDAnalysis — setting up protein and small-molecule systems, assigning force fields, running energy minimization and production MD, and analyzing trajectories (RMSD, RMSF, contact maps, free energy surfaces). Use when simulating protein or ligand dynamics, equilibrating a system, or computing trajectory metrics for structural biology, drug binding, or biophysics. Part of the AlterLab Academic Skills suite.
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Quality Score: 91/100
Skill Content
Details
- Author
- AlterLab-IEU
- Repository
- AlterLab-IEU/AlterLab-Academic-Skills
- Created
- 6 months ago
- Last Updated
- 3 days ago
- Language
- Python
- License
- MIT
Integrates with
Bundled in these plugins
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