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
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