[phenixbb] Is it possible to restrain Cartesian NCS for ligands?
Edward A. Berry
BerryE at upstate.edu
Tue Jul 25 21:18:30 PDT 2017
I had never noticed that "exclude_selection" option in the .eff file,
or it would have been obvious why the ligand was excluded.
exclude_selection="not all" seems to be working for me,
with explicit definitions of ncs groups.
On 07/25/2017 11:39 PM, Pavel Afonine wrote:
> Hi Ed,
> try using
> ncs_search.exclude_selection="not all"
> ncs_search.exclude_selection="not ((chain A and resseq 1) or (chain B
> and resseq 1))"
> Note, by default it is:
> "not ((chain A and resseq 1) or (chain B and resseq 1))"
> this is why it excludes your ligands.
> On 7/25/17 20:23, Edward A. Berry wrote:
>> Is it possible to restrain cartesian NCS for ligands in phenix.refine?
>> I included a ligand in an paired ncs-group and it seems to be omitted
>> from the
>> listing of those groups in the log file.
>> When I made an ncs_group including only ligands, it halted complaining
>> of empty selection.
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