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@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@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@uniroma2.it Tel.: +39-0672594424 Fax: +39-0672594328
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