[Chimera-users] NMR average structure

[Elaine Meng]

Hi Lucio,
Sorry, Chimera doesn't calculate an average structure from an ensemble.  However, "Ensemble Cluster" (in the menu under Tools... MD/Ensemble Analysis) will give clusters, and for each cluster, the best representative.  That's not exactly what you asked for (the one best representative), but may be worth a look:

<http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/ensemblecluster/ensemblecluster.html>

This tool is also used in the "Model Panel and Ensembles" tutorial:
<http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/ensembletut.html>

I hope this helps,
Elaine
----------
Elaine C. Meng, Ph.D. 
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco

On Apr 9, 2011, at 9:00 AM, Lucio Ferella wrote:

> Hi all,
> I need to calculate an average structure (or select the most
> representative member of), from an NMR emsemble structures in Chimera.
> Is it possible?
> Thanks for any helps.
> Lucio