[Chimera-users] mean structure

[Elaine Meng]

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).

http://www.cgl.ucsf.edu/chimera/alpha-downloads.html
http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/ 
ensemblecluster/ensemblecluster.html

I hope this helps,
Elaine
-----
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
                      http://www.cgl.ucsf.edu/home/meng/index.html

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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