5.4 Centroids | ![]() |
VEGA can manage pseudo-atoms which
coordinates are calculated in real time from the positions of other atoms as symmetry
center. They are called centroids. A centroid can be used to measure
distance, angle, torsion, angle between two planes as a normal atom. In
molecular dynamics analysis the centroid position is recalculated for each
frame.
To define a new centroid, the user must select the Edit -> Add ->
Centroid menu item:
Picking the molecule atoms, the user can add a new centroid. The maximum number of pickable atoms is six. Clicking the New button, a new centroid is added and clicking the Reset button, the atom selection restarts from the beginning:
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To close the dialog box, click Close and to remove all centroids, select Edit -> Remove -> Centroids. The centroids can be removed as normal atoms also. An application example can be the distance measure between two rings: