AMBER Archive (2009)

Subject: [AMBER] chemical shifts: nter and cter

From: Eliana Asciutto (ekasciut_at_gmail.com)
Date: Wed Dec 16 2009 - 13:55:14 CST

I'm trying to apply chemical shift restraints to my system and I'm having
trouble with the n and c terminal definitions. If I define nter=4 and
cter=408 (the terminals in my enzyme), sander complains about wrong C-N and
C-0 bonds. If I just define nter=0 (as in the example in the test directory)
it will run.
What does it mean? Also, in the manual it says 'the current code cannot
figure cter out for itself', so... what value will be asigned for cter if I
don't specify it?

Thanks,

Eliana
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