NOE violation analysis

HADDOCK
1

Hi,

Is there an easy way to find exactly which NOE is being violated in a final model?

As far as I understand, file.name_clusterviol has the number of violations for each model, and all NOE violations are listed in the print_noe.out.gz files in the analysis directory. However, the latter doesn’t seem to directly report on which model contains the violations. Is there anywhere where this information is crossed? Or does anyone already have a handy script for that?

Thanks a lot, and best regards,
Marta

2

No easy way I am afraid…
Actually the print_noe*out.gz file should also contain the name of the models since the script goes over all models and prints the violations for each.