QM/MM MD simulations of molecular crystals using ASH + OpenMM + DFTB+.
- CIF → Simulation files: Convert crystal structures to PDB with supercell support
- AMBER topology: Generate GAFF2 force field parameters via tleap
- QM atom selection: Automatic selection of QM region based on geometric center
- QM/MM MD: MD simulations with YAML configuration
- QM analysis: Constrained DFTB calculations
- ASH (with OpenMM, DFTB+)
- ASE, pymatgen
- AMBER tools
- pyyaml
- mdtraj
- Python 3.11+