[phenixbb] More stringent water picking
Petrus H Zwart
PHZwart at lbl.gov
Mon Mar 19 09:58:41 PDT 2007
I think you can change
refinement.ordered_solvent.primary_map_cutoff
from 3 to 3.5 or 4 maybe
and maybe raise
refinement.ordered_solvent.secondary_map_cutoff
to 1.5 or so.
I think this will work:
phenix.refine secondary_map_cutoff=<whatever> primary_map_cutoff=<whatever> <other keywords>
HTH
Peter
----- Original Message -----
From: "Schubert, Carsten [PRDUS]" <CSCHUBER at prdus.jnj.com>
Date: Monday, March 19, 2007 9:48 am
Subject: [phenixbb] More stringent water picking
To: phenixbb at phenix-online.org
> Hi,
>
> is it possible to increase the stringency criteria for picked waters,
> besides increasing the sigma level? E.G. something on the order of the
> H-bonding criterion found in CNS? I find that the automated water-
> pickingroutine gives me quite a few waters, which are not
> necessarily justified by
> visual inspection of the maps.
>
> Thanks
>
> Carsten
>
>
>
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