Neils,
It sounds like there may be a bug in the CNS script that ARIA uses to
generate the violations analysis. It's probably more appropriate to post
this to the ARIA mailing list.
Brian Smith
On Fri, 21 Jun 2013, Niels Geudens wrote:
> Dear all,
>
> I am a beginner-level user of CNS/ARIA. I'm currently working elucidating the solvent structure of a small lipopeptide (9 amino acids). For this I use NMR derived distance restraints and homo- and heteronuclear coupling constants. With the latter, I have a problem. After the initial structure calculation, the outputfile says that the J coupling constants are violated, while in my .vio files, there are no violations present. Also, when I do the refinement (in an acetonitrile solvent box) it says in the .out file that my coupling constants are being read, while in the .vio files it says: 0 of 0 J couplings violated, meaning that it did not use any coupling constants. When I calculate the J coupling constants based on the dihedral angles of the refined structure, they are consistent with the experimental values.
>
> I realize that you might need more information regarding my input files, so please ask what you need.
>
> Kind regards
>
> Niels
>
Dr. Brian O. Smith --------------------------- Brian Smith at glasgow ac uk
Institute of Molecular, Cell and Systems Biology & School of Life Sciences,
College of Medical, Veterinary & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089 Fax: 0141 330 4600
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