Some problems with CNS

Michael Schmitz schmitz at biophys.uni-duesseldorf.de
Mon Jun 12 10:37:38 EST 2000


Atreya Hanudatta Sas wrote:
> 
> (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 ?

Should be in the output generated by anneal.inp - if not, try runnning
accept.inp.

Basically it boils down to 

  noe print thres=0.2 end 

after reading in restraint and coordinate data if you want to report all
violations greater 0.2 Angstrom. 

	Michael






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