---------- 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 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 <t...@shelx.uni-ac.gwdg.de>wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > 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 > > GPG Key ID = A46BEE1A > > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.12 (GNU/Linux) > Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ > > iD8DBQFRtsaJUxlJ7aRr7hoRAiAsAKCuDDip6GFczecze/Y18+YaD4+SqACdGnSU > fG1/zzDml0ynkX8uOBN7S+o= > =2I5+ > -----END PGP SIGNATURE----- > -- -- 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 -- -- 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
