AMBER Archive (2008)

Subject: RE: AMBER: cntrl namelist error

From: Campbell, Patrick (pcampbell_at_msm.edu)
Date: Sat Mar 22 2008 - 11:11:39 CDT

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_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of Ross Walker
Sent: Saturday, March 22, 2008 10:02 AM
To: amber_at_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

/\
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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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