If you need to run molecular dynamics simulations without leaving Claude, this wraps OpenMM and MDAnalysis into a usable workflow. You get system prep from PDB files, energy minimization, NVT/NPT equilibration with proper barostat setup, and trajectory analysis like RMSD and RMSF calculations. The code examples show real GPU-accelerated simulation setup with force fields like Amber14, which is helpful if you're doing protein stability studies or ligand binding work. It's opinionated about things like using PME for electrostatics and HBonds constraints, but that's reasonable for most biomolecular systems. Honestly most useful if you're prototyping simulation parameters or need quick analysis snippets rather than running week-long production runs.
npx skills add https://github.com/k-dense-ai/scientific-agent-skills --skill molecular-dynamics