Headless PyMOL for molecular visualization, GROMACS/LAMMPS MD trajectories, and clathrate-hydrate cage analysis: H-bond networks, F3/F4 order parameters, and TRACE cage perception + occupancy.
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process.env. You'll be asked to provide them before it can run.PYMOL_MCP_ALLOW_CODE_EXEC— Typed, safe tools — every argument is schema-validated; the arbitrary-code passthrough is opt-in (=1).[](https://m8ven.ai/mcp/wjgoarxiv-pymol-mcp-1e8p3v)