Thanks very much for your suggestions Dr. Case. I will apply them to my
corrections and resubmit my job for processing.
Do have a great day!
Patrick
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of David A. Case
Sent: Saturday, March 22, 2008 10:12 AM
To: amber.scripps.edu
Subject: Re: AMBER: cntrl namelist error
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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Received on Fri Apr 18 2008 - 21:13:10 PDT
