Specifying ONIOM Layers

Choosing the Tools=>Select Layer menu item or clicking on the Select Layer button opens the Layer Selection Tool. This window is used to assign atoms to ONIOM layers graphically. It is illustrated below.

ed_layer.tif
Assigning Atoms to ONIOM Layers

There are several methods for selecting atoms for layer assignment:

This dialog allows you to assign atoms to layers for ONIOM calculations. Different layers are indicated by the different display formats. Here, the atoms in the ring at the left are selected for layer assignment.

For distance-based atom selection, the distance between atoms to be selected depends on the following criteria, selected in the Using popup menu: