List of NOE violations

Alexandre M.J.J. Bonvin abonvin at PANDA.CHEM.UU.NL
Fri Nov 12 11:35:55 EST 1999


Ruth Boetzel wrote:
> 
> Dear X-PLOR users!
> 
> How do you get a list of NOE violations including the atoms involved, size
> of the violation  and the number of structures with a particular
> violation?
> 
Typically you will run the accept.inp script in Xplor to list
NOE and dihedral restraints violations with:

   print threshold=0.5 noe 
   print threshold=5.0 cdih

The violations are then listed in the output file. I wrote a few
scripts to extract this information and  count the number of violations.

Check:

ftp://ftp.nmr.chem.uu.nl/pub/AB/xplor_inp/ANALYSIS/

The analysis scripts are:

ana_noe_viol.csh
ana_noe_viol.awk
count_noe_viol.awk

ana_dihed_viol.csh
ana_dihed_viol.awk
count_dihed_vio.awk 


Cheers,
Alexandre
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| Dr. Alexandre Bonvin         | Phone: Int+31-30-2533859            |
| NMR, Utrecht University      | Fax:   Int+31-30-2537623            |
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