Thanks, Pavel,
that seems to have fixed it.
Cheers,
Jan
On Mon, Mar 7, 2016 at 10:17 AM, Pavel Afonine
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