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novomcp-qm

Quantum-mechanical calculations. Semi-empirical methods (xTB), conformer search (CREST), and metal-coordination parameterization (MCPB.py). CPU-only.

Pre-reqs

  • Docker
  • 8+ CPU cores recommended for CREST conformer searches
  • ~4 GB RAM per active calculation
  • No GPU

Deploy

docker run -d \
  --name novomcp-qm \
  -p 8031:8031 \
  --restart unless-stopped \
  ghcr.io/NovoMCP/novomcp-qm:latest

Wire into the engine

export NOVOMCP_QM_URL=http://localhost:8031

Verify

curl -s http://localhost:8031/health
# {"status":"healthy","xtb_version":"6.7.1","crest_available":true}

Tools that light up

  • run_qm_calculation, GFN2-xTB energy / opt / vibrational
  • run_conformer_search, CREST conformer generation
  • compute_energy, single-point energy
  • predict_frontier_orbitals, HOMO/LUMO
  • predict_reaction_thermodynamics, ΔG, ΔH
  • parameterize_metal, MCPB.py Phase 1/2 for metal-coordinating residues
  • dock_with_strain, post-dock GFN2-xTB strain filter (pairs with autodock-gpu)

Env vars

Var Default Purpose
PORT 8031 HTTP listen port
MAX_CONCURRENT 4 Simultaneous QM jobs
CREST_NTHREADS 8 Threads per CREST run
SCRATCH_DIR /tmp/qm Working directory (fast SSD preferred)

Speed

  • xTB single-point: <1 s
  • xTB geometry optimization: 5–30 s for drug-sized molecules
  • CREST conformer search: 5–60 min depending on flexibility
  • MCPB.py metal parameterization: 10–60 min for typical zinc/iron systems