- `complex.gro`     coordinates solvated of complex
- `complex.top`    topology of complex
- `lig_solv.gro`    coordinates of solvated ligand
- `lig_solv.top`    topology of solvated ligand
- `top`             directory with charmm and cgenff include files
- `simulateGromacs.py`      test openmm run
