-- Forwarded message --
From: Swastik Phulera swastik.phul...@gmail.com
Date: Tue, Jun 11, 2013 at 1:51 PM
Subject: Re: [ccp4bb] pdbset
To: Tim Gruene t...@shelx.uni-ac.gwdg.de
Dear Tim, Miguel
Thanks for your suggestions, the program does work now, but it seems that
it cant
What about getting rid of the ANISOU records before processing the pdb
file, with
grep -v ANISOU input.pdb output.pdb
?
If a program complains about ANISOU records then you use the isotropic
approximation...
That's what I would do as a quick and dirty fix.
Fred.
On 11/06/13 10:22,
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Dear Swastik Phulera,
unless you need the ANISOU cards, you can first remove them with e.g.
grep -v ^ANISOU youfile.pdb yournewfile.pdb
before running pdbset.
(I hope you don't work on a Windows machine, then you would probably
first find a way
In Windows:
findstr /b /v ANISOU input.pdb output.pdb
Cheers,
Robbie
-Original Message-
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
Tim Gruene
Sent: Tuesday, June 11, 2013 10:40
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Fwd: [ccp4bb] pdbset
Dear Tim,Fred
Negative B factors and occupancies higher than one came in from shelxl,
Also getting rid of Ansiou at first would lead me to an additional step of
placing them in their right place later on (is there a short cut that I may
take).
On Tue, Jun 11, 2013 at 2:09 PM, Tim Gruene
If you are resetting B factors you must recalculate the AniosUs later
But if you are getting negative B values something in your procedure is
less than optimal!
Are you refining aniso Us with too limited data? You need high resolution
data to attempt this.
Are you trying to refine B factors and
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Dear Swastik Phulera,
if your res-file sports negative U-values, your model has room for
improvement. You really should go back to the ins-file and make the
appropriate modifications in order to get rid of negative U-values
(the do not make chemical
