7.1 Creating Centroids

The centroid of a set of atoms can be created in two ways:

Method 1:

Choose Calculate from the top-level menu and Centroids... from the pull-down menu. Hit New Centroid... in the resulting dialogue box.
This opens the Centroid Properties dialogue box, which allows you to create the least-squares centroid of:
A set of two or more atoms: switch on the Picked atoms button, click on the required atoms in the display, then hit OK.
A ring system: switch on the Ring button, click on one atom in the required ring, then hit OK.
A molecule or a set of molecules: switch on the Picked molecule button, click on one atom in each of the required molecules, then hit OK.
All atoms in the display, all Non-hydrogen atoms in the display, or all Hydrogen atoms in the display.
You can use the options in the bottom part of the Centroid Properties dialogue box to set display properties such as label and colour (see Section 7.4).

Method 2:

Select two or more atoms (see Section 2.6.2).
Right-click anywhere in the display-area background, select New from the pull-down menu and then Centroid in the next menu.
The new centroid will appear. Its display properties (colour, label, etc.) can be edited if required (see Section 7.4).

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