10.5 Editing and Copying Nonbonded Contact Definitions

Any nonbonded contact definition (whether it be an H-bond, short contact or specific contact) can be edited by any of the following methods:

Double click on the appropriate contact definition in the list box just below the display area, or right-click and pick Edit... This will bring up the appropriate dialogue box containing the settings for that contact definition. These can then be edited (see Section 10.4).

Hit the Contacts... button (located near to the bottom-centre of the main Mercury window), or select the top-level Display option followed by Contacts.... in the resulting pull-down menu, to bring up the Contacts dialogue box. There are two options:

Direct editing: to change the definition of an existing contact, click on the appropriate entry in the list box and then select Edit... This will bring up either the Define H-bonds (see Section 10.4.3), the Define Short Contacts (see Section 10.4.4), or the Define Specific Contacts (see Section 10.4.5) dialogue box, depending on the type of contact selected. You may now edit the definitions.

Editing a copy: if you wish to preserve an existing definition, but use it as the basis for creating a new definition, then you may make a copy for editing. Right-click on the appropriate entry in the list box, select Copy, and a new entry will appear in the list. Select the newly copied entry in the list and hit Edit...