[phenixbb] Constrained groups for occupancy refinment

[Jan Abendroth]

Thanks, Pavel,
that seems to have fixed it.

Cheers,
Jan

On Mon, Mar 7, 2016 at 10:17 AM, Pavel Afonine <pafonine at lbl.gov> wrote:

> Hi Jan,
>
> I can only guess without seeing the error message. I think ending "or" in
> both selection strings are the troublemakers.
>
> Does this work:
>
> refinement {
>   refine {
>     occupancies {
>       constrained_group {
>         selection = chain A and resseq 62 and altloc A or \
>                     chain B and resseq 62 and altloc A
>         selection = chain A and resseq 62 and altloc B or \
>                     chain B and resseq 62 and altloc B
>       }
>     }
>   }
> }
>
> ?
>
> Pavel
>
>
> On 3/7/16 10:02, Jan Abendroth wrote:
>
> Hi all,
> I have a case where a residue is in two alternative conformations for
> chain A and chain B. This residue (Arg 62) happens to be close to its NCS
> mate, such that only conformations A for both chains or only conformations
> B can take place at the same time.
>
> I tried to follow guidance from the CNG newsletter 2015/07 and set up the
> constrained groups as shown below. However, the refinement crashes with an
> AtomSelectionError.
>
> Any ideas what I could have done differently?
>
> Cheers,
> Jan
>
> refinement {
>
>  refine {
>
>  occupancies {
>
>  constrained_group {
>
>  selection = chain A and resseq 62 and altloc A or \
>
>              chain B and resseq 62 and altloc A or
>
>  selection = chain A and resseq 62 and altloc B or \
>
>              chain B and resseq 62 and altloc B or
>
>  }
>
>  }
>
>  }
>
> }
>
> --
> Jan Abendroth
> Emerald Biostructures
> Seattle / Bainbridge Island, WA, USA
> home: Jan.Abendroth_at_gmail.com
> work: JAbendroth_at_embios.com
> http://www.emeraldbiostructures.com
>
>
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>
>


-- 
Jan Abendroth
Emerald Biostructures
Seattle / Bainbridge Island, WA, USA
home: Jan.Abendroth_at_gmail.com
work: JAbendroth_at_embios.com
http://www.emeraldbiostructures.com
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