Thanks very much for your insight Dr. Ross. I will make the necessary
changes 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 Ross Walker
Sent: Saturday, March 22, 2008 10:02 AM
To: amber.scripps.edu
Subject: RE: AMBER: cntrl namelist error
Hi Patrick,
> 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
Unfortunately with email it is always difficult to see what the actual
formatting of the file was although in your case I believe it is because
you
have too many spaces before the first &. There should be just a single
space
before the ampesands (thus they should be in column 2.) I.e.
JK1WT 204aa : initial minimization whole system
&cntrl
imin = 1,
maxcyc = 2500,
ntpr = 5,
&end
You may also want to replace the &end with a / (again in column 2) since
some compilers prefer this. I.e.
ntpr = 5,
/
Good luck,
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Fri Apr 18 2008 - 21:13:10 PDT
