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Hi!

As I finished all preparations (topology, parameters, 3-letter code 
etc.) to finally run some protein ligand calculations I've noticed that 
even though the ligand is present, the intermolecular NOEs are not.

At the very beinning aria2 masssages that some peaks of both spectra 
could not be assigned. Those appear to be the intermolecular ligand NOEs 
which I did assign on ccpnmr 2.4.2, but now are found in the 
peak_list.unassigned data. As a result, the ligand is floating around 
and never contacts my protein.

Does anyone have an idea at which point aria2 does not understand ccpnmr 
2.4.2 assignments?

Best wishes,
Vanessa


-- 
Vanessa Granitzka, M.Sc.
Biomolecular NMR-Spectroscopy
NC 5/173
Faculty of Chemistry and Biochemistry
Ruhr-University Bochum
Universitaetsstr. 150
D-44801 Bochum
Tel.: +49 234 32-26246

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