Re: [ccp4bb] Deletion of hydrogens

2015-05-19 Thread Nikhil Bharambe
Dear Mohammad,
You can use 'modify pdb' tool in phenix utilities and select remove hydrogen
option.
Also, if you are familiar with Vim editor in linux then there is easy command
(:g/   H/d).

Regards,

NIKHIL G BHARAMBE,
Ph.D Student,
Prof. K. Suguna's Lab
Molecular Biophysics Unit (MBU)
IISc, Bangalore.


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Re: [ccp4bb] sf_convert

2014-03-26 Thread Nikhil Bharambe
Hii Eric,
I too faced similar problem with sfconvert.
But you can download mtz file from PDB REDO server.
(http://www.cmbi.ru.nl/pdb_redo/hr/2hr0/index.html)

Regards,
Nikhil






 Does anyone here have experience running sf_convert? I know it's not part
 of CCP4, but it does rely on CCP4 for converting structure factors to MTZ
 format.

 When I try to run it, I get errors that suggest that my shell isn't bash,
 but it really is. The program output is as follows.

 sf_convert -o MTZ -sf 2hr0-sf.cif -pdb 2hr0.pdb -out 2hr0-sf.mtz

 Input file FORMAT=MMCIF
 Data type is Amplitude (F).
 If the guessed input format (MMCIF) is wrong, please use command:
 sf_convert  -i input_format -o output_format -sf data_file

 Input File Name = 2hr0-sf.cif : (format=MMCIF)
 Doing mmcif to mmcif conversion..
 Number of data blocks = 1
 Data_block_id=r2hr0sf,  pdbid=2hr0
 Converting to mtz ..
 export: Command not found.
 export: Command not found.
 export: Command not found.
 export: Command not found.
 ccp4_first_in_path=1: Command not found.
 export: Command not found.
 export: Command not found.
 export: Command not found.
 export: Command not found.
 if: Expression Syntax.

 Output File Name = 2hr0-sf.mtz : (MTZ format)

 No output file is produced. I recognize some of the output from
 ccp4-setup.sh, but I don't know what's going wrong. Ideas? Suggestions?

 Eric

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