Molecular Mcp

Brings GPU-accelerated molecular dynamics and N-body simulations to Claude through 15 tools that handle particle system creation, Lennard-Jones potentials, NVT/NVE ensemble runs, and trajectory analysis. You can spin up a 100k particle MD simulation, compute mean squared displacement for diffusion coefficients, or model galaxy collisions with gravitational dynamics. Automatically detects CUDA and falls back to CPU when needed. Part of a larger scicomp suite that includes quantum mechanics and neural network servers, with cross-server data sharing via URIs. Supports async tasks for long-running simulations so you're not blocking on a 10k timestep calculation. Install with uvx or pip, configure in Claude Desktop's JSON, and you've got production molecular dynamics without leaving your chat.