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---------- Forwarded message ----------
From: Swastik Phulera <[log in to unmask]>
Date: Tue, Jun 11, 2013 at 1:51 PM
Subject: Re: [ccp4bb] pdbset
To: Tim Gruene <[log in to unmask]>

Dear Tim, Miguel

Thanks for your suggestions, the program does work now, but it seems that it cant handle AnsioU s . It gives an error:

PDBSET: *** AnisoU present: cannot reset B ***

Is there any other program which would set minimum bfactors for me.

Also I am looking for a program that would set the maximum occupancy to a desired value (It seems that pdbset can only play with the minimum values)..

On Tue, Jun 11, 2013 at 12:11 PM, Tim Gruene <[log in to unmask]> wrote:

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Dear Swastik Phulera,

after the word 'output.pdb' you must first hit the Enter-key which
takes you into the program pdbset.
Then you type

B_reset Minimum 0
END

and the program runs.
If you wish to do it without interaction, e.g. in a script, you can
use the shell construct '<<':

pdbset XYZIN input.pdb XYZOUT output.pdb << eof
B_reset MINIMUM 0
eof

Best,
Tim

On 06/11/2013 08:15 AM, Swastik Phulera wrote:
> Dear All, I am trying to use pdbset from the terminal and am
> constantly getting an error:
>
> [XYZ@NCCS3 110613]$ pdbset XYZIN input.pdb XYZOUT output.pdb
> B_reset MINIMUM 0
>
>>>>>>> CCP4 library signal ccp4_general:Use: <logical name>
>>>>>>> <file name>
> (Error) raised in ccp4fyp <<<<<< pdbset: Use: <logical name> <file
> name> pdbset: Use: <logical name> <file name> Times: User:
> 0.0s System: 0.0s Elapsed: 0:00
>
> Does any one have any idea what's wrong here?
>
>
> Swastik Phulera

- --

- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

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स्वस्तिक फुलेरा
वरिष्ठ अनुसंधान कर्ता
संरचनात्मक जीवविज्ञान प्रयोगशाला
डी. एन. ए. फिंगरप्रिंटिंग एवं निदान केंद्र
हैदराबाद, ५००, ००१

और

राष्ट्रीय कोशिका विज्ञान केंद्र
पुणे विश्वविद्यालय परिसर,
गणेशखिंड
पुना, ४११,००७