CNS, anneal.inp

Holly Berkovits holly at groucho.med.jhmi.edu
Mon Mar 6 12:18:02 EST 2000


Hi,
   I am a new user to CNS with no previous experience with x-plor. I am
working on an NMR structure.
   I have generated an initial structure with generate_extended.inp.  I am
now trying to generate strucures with anneal.inp from there. I set it to
give me 10 accepted structures.  When I run the inp, it gives me two trial
and accepted structures, then it quits, I believe while working on the
third structure.  In the log, it gives a series of:
    ERROR: matrix is not a rotation matrix   
followed by:
   %ATM-CHK-ERR: unknown coordinates for the atom......
for each atom.

I don't understand where the problem is coming from, since it generates
two structures successfully.  Can you help?  Thank you!   Holly

***************************************************************
			  Holly Berkovits			
	      Dept. of Biophysics and Biophysical Chemistry
		   Johns Hopkins School of Medicine
		      holly at groucho.med.jhmi.edu
			  (410)-955-6636
***************************************************************

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