I have just started using the software CNS 1.0. I would like to
know about the following, in case anybody of you are familiar.
(1) When I ran the anneal task file i.e anneal.inp, I asked it to print 25
trial structures. Each trial structure showed certain NOE
violoations. However I am not able to know as to which NOE's have been
violated. How do I know about about them ? Is there a file where these
violations get saved ?
(2) When I gave C-alpha and C-beta shifts as restraints during simulated
annealing, it says: Following Ca and Cb chemical shifts are greater than
cut-off. What does this message mean ? We are quite positive about the
chemical shift assignment and they conform to the secondary struture.