AMBER Archive (2009)

Subject: Re: [AMBER] chemical shifts: nter and cter

From: case (case_at_biomaps.rutgers.edu)
Date: Wed Dec 16 2009 - 14:52:11 CST

On Wed, Dec 16, 2009, Eliana Asciutto wrote:

> 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?

Can you post your input files? Or make a small test case that shows the
problem? What is the exact error message? Can point explicity to "the
example in the test directory"? (There are lots of test directories....)

...thanks....dac

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