[Chimera-users] calculating centroid of atoms
pett at cgl.ucsf.edu
Thu Apr 2 11:48:54 PDT 2009
David had good suggestions, but if you just want the center with
equal weights for each atom then you can use Chimera's 'cofr' command
to get that if you're careful. For instance:
cofr :10.a & aromatic ring
will report the center of the aromatic ring in residue 10 of chain A
to the status line and to the Reply Log. However, it reports it in
lab coordinates, not model coordinates, so you have to be careful not
to move your model after opening it -- so that the model and lab
coordinates are the same. If you do move it, you should be able to
use the "reset" command to get the coordinate systems back in sync.
This presumes that you don't have other models open.
UCSF Computer Graphics Lab
On Apr 2, 2009, at 1:06 AM, Bala subramanian wrote:
> I want to choose certains atoms and get the x,y,z coordinates of the
> center. Kindly write me how to do it in chimera.
> Chimera-users mailing list
> Chimera-users at cgl.ucsf.edu
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