Re: [phenixbb] fix part of structure during refinement

Yes, SA and real-space refinement are done (if enabled) for all atoms. No particular reason for this. It just needs to be fixed. Pavel On 4/6/14, 6:03 PM, Nathaniel Echols wrote:

On Sun, Apr 6, 2014 at 4:47 PM, Jorge Iulek mailto:[email protected]> wrote:

I want to test a refinement in which I fix part of my structure (say, residues 1 to 244 in chains C and D, and chains A and B completely) while the rest is to be refined with annealing. ... I thought atoms out of the selection in the output structure (chains A and B + residues 1 to 244 in chains C and D) would keep the same coordinates as they were input. But I see all structure atoms changed coordinates. I also tried to turn off tls and ncs usage, but the picture is the same. What do I miss here, to be able to fix some atoms during refinement?

I think the annealing may only work with the entire model and ignore the atom selection completely.

-Nat

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