Step 3. Set up the calculation details

Typically, a QM/MM calculation will involve optimization of the geometry of both the QM and the MM system. To get this, you need to set up the rest of your calculation as a Geometry Optimization:

Go to the Main options panel
Select the "Geometry Optimization" template

You can set some more detailed options about the QM/MM calculation:

Go to the QMMM (protein) panel

The values shown in this panel will normally not need to be changed.