AMBER Archive (2008)

Subject: Re: AMBER: cntrl namelist error

From: David A. Case (case_at_scripps.edu)
Date: Sat Mar 22 2008 - 11:11:52 CDT

On Sat, Mar 22, 2008, Campbell, Patrick wrote:
>
> I am generating a 'Could not find cntrl namelist' error when running a
> minimization. The script that I am using is
>
> JK1WT 204aa : initial minimization whole system
> &cntrl
> imin = 1,
> maxcyc = 2500,
> ntpr = 5,
> &end
>

Take one of the test cases that works (say, dhfr), and copy its mdin file to
your directory. Edit it to use the parameters that you want, then see if that
works. You might also check that your mdin file does not have dos line
endings, although I don't think that would cause this symptom. Basically, you
have to be a detective to find the difference between your file and one that
works.

...dac

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