Fit models to map
I wonder how the "Fit models to map" function do the fitting. Does it find the best cross-correlation value between a 3D density calculated from the atomic model and the 3D density map?. What is the maximum displacements and rotations tested around the current position? What is the step size of the rotations/displacements? Thanks Regards Hernando -- ----------------------------------- Hernando Sosa Dept. of Physiology and Biophysics Albert Einstein College of Medicine 1300 Morris Park Av. Bronx NY 10461 phone (718) 430-3456 FAX (718) 430-8819 email hsosa@aecom.yu.edu -----------------------------------
Hi Hernando, The details about how fitting models in maps is works are described in the Chimera manual. http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/fitmodels/fitmodels... You can display the manual page by pressing the Help button on the Fit Models in Maps dialog. Briefly, it does not compute a density from the atomic model -- that would require you specify a resolution if you wanted a meaningful cross correlation value. It simply looks at interpolated density values at the atom positions and maximizes their sum. It uses gradient descent and typically translates by no more than about the molecule radius and rotates by no more than about 90 degrees. There are no coded limits though. For step sizes and convergence criteria see the manual. A few weeks ago I wrote some code to fit a map in another map and report the correlation coefficient: http://www.cgl.ucsf.edu/pipermail/chimera-users/2006-November/001105.html This will be part of Chimera in the next snapshot releases. It still does not compute a density from a PDB model so you would have to do that with an external program. We will add that capability in the future. Tom
participants (2)
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hsosa@aecom.yu.edu
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Thomas Goddard