Some problems with CNS

Atreya Hanudatta Sas hsatreya at tifr.res.in
Sat Jun 10 00:45:45 EST 2000



Hi all,
	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.

Thanks

H.S. Atreya,
Mumbai, TIFR





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