Tutorial 7: QM/MM using PDB file
This tutorial will show you how to use the QM/MM option within ADF to handle a protein. It consists of several steps:
- Use the visualization options
- Set up the QM/MM model system
- Set up the calculation details
- View the protein in solvent
- Perform a trivial QM/MM calculation on a small system
Step 2. Set up the QM/MM model system
Step 3. Set up the calculation details
Step 4. Save and view the protein in solvent
Step 5. Perform a trivial QM/MM calculation on a small system
