[phenixbb] fix part of structure during refinement
pafonine at lbl.gov
Sun Apr 6 20:56:02 PDT 2014
Yes, SA and real-space refinement are done (if enabled) for all atoms.
No particular reason for this. It just needs to be fixed.
On 4/6/14, 6:03 PM, Nathaniel Echols wrote:
> On Sun, Apr 6, 2014 at 4:47 PM, Jorge Iulek <iulek at uepg.br
> <mailto:iulek at uepg.br>> 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
> I think the annealing may only work with the entire model and ignore
> the atom selection completely.
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> phenixbb at phenix-online.org
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