To refine or optimize a selection of side chains the structure needs to be an ICM object.
- Make a selection of the side chains you wish to optimize. See how to make selections section.
- Right click on the selection in the graphical display. A selection will be displayed as green crosses.
- Select from the right click menu Advanced/Optimize Side Chains and a data entry box as shown below will be displayed.
- Enter the number of calls per variable you wish to use for the simulation. For more details on this please see the
ICM language manual.
A stack of energy conformations will be displayed in a table. Each conformation can be viewed simply by clicking in the table.