[phenixbb] fix part of structure during refinement

Nathaniel Echols nechols at lbl.gov
Sun Apr 6 18:03:37 PDT 2014

On Sun, Apr 6, 2014 at 4:47 PM, Jorge Iulek <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.

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