[phenixbb] fix part of structure during refinement

Pavel Afonine 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
>     refinement?
> I think the annealing may only work with the entire model and ignore 
> the atom selection completely.
> -Nat
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