Hi Simon, Currently Chimera does not calculate an average structure from an ensemble, sorry. This ability might be added in the future, but there are some issues: If you simply average cartesian coordinates, the result is a somewhat distorted structure. I'm told by my NMR colleagues that usually either this "average structure" is energy-minimized, or it is just compared to the existing ensemble members in order to select the most representative member. The representative member rather than the "average structure" would then be used in further calculations. Best, 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 Feb 20, 2007, at 9:11 AM, S W Simon Sham wrote:
Hi, I need to calculate an average structure from an emsembled structures in Chimera. Can we do it it Chimera? If yes, how? Thanks for any helps.
Simon
---------------------------------------------------------------------- ------- Simon Sham, Ph.D. NMR Core Facility Comprehensive Cancer Center Univerisity of Alabama 933 South 19th Street CH19 B31 Birmingham, AL 35294 Office: (205) 934-5696 Fax : (205) 934-6475 Email : ssham44@uab.edu
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