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 1. Use the visualization options
Step 2. Set up the QM/MM model system
Define Amber types
Define what to put in the QM region
Determine what solvent to use (and how much)
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
