Agent-first tooling for molecular dynamics — from Gitinama Inc.
MDEngine gives an AI agent a molecular-dynamics workbench over the Model Context Protocol (MCP):
- Run LAMMPS — submit decks as detached background jobs (local, over ssh to your own GPU box, or on our hosted GPU tier), poll status, tail thermo output, pull results back. Reactive force fields included: ReaxFF, EAM, KOKKOS-accelerated styles.
- Read trajectories — XYZ, extended-XYZ and native LAMMPS dumps, safe on dumps still being written; element histograms, bounding boxes, per-atom charge.
- See the simulation — Metal-rendered PNG frames and MP4/GIF video, so the agent looks at the run instead of guessing from numbers.
- Analyse deposition and oxidation — substrate surface location and probe penetration depth profiles.
- Check before you spend — deck preflight against the runner's real capability manifest: which styles are GPU-accelerated, which are not, what will fail, before the job launches.
15 tools over stdio or a hosted remote endpoint. Works with Claude Code, Claude Desktop, and any MCP client.
| MCP registry | com.forcefieldsilicon/mdengine |
| Install | one-click .mcpb from Releases, or the hosted remote endpoint |
| Also ships | a macOS app (Metal trajectory viewer that follows a running job) and a CLI |
| GPU tier | prepaid RTX 4090 / KOKKOS runs — no cluster account, details |
Simulation decks are programs — a submitted deck runs with your user's privileges. Read decks before running them.