[Chimera-users] mean structure

Elaine Meng meng at cgl.ucsf.edu
Mon Jan 7 08:41:39 PST 2008

Hi Marco,
Sorry, there is no feature to calculate an average structure.

However,  EnsembleCluster could be used to cluster the structures and  
identify a representative for each cluster.  This tool is not in the  
production release from November, but is in the newer daily builds  
(under Tools... MD/Ensemble Analysis).


I hope this helps,
Elaine C. Meng, Ph.D.                          meng at cgl.ucsf.edu
UCSF Computer Graphics Lab and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco

On Jan 7, 2008, at 3:44 AM, sette at uniroma2.it wrote:

> Hi,
> I don't know if someone already ask for this...
> It is possible to calculate an average structure having a bundle of
> structures?
> I loaded from the pdb a file containing 30 NMR structures but I would
> like to use only the mean structure...
> Thanks for your help,
> Marco
> Dr.Marco Sette, Ph.D.
> Department of Chemical Sciences and Technology
> University of Rome, "Tor Vergata"
> via della Ricerca Scientifica, 00133, Rome, Italy
> e-mail:        sette at uniroma2.it
> Tel.:          +39-0672594424
> Fax:           +39-0672594328
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