AMBER Archive (2004)

Subject: Re: AMBER: Antechamber MOPAC

From: David A. Case (case_at_scripps.edu)
Date: Thu Mar 25 2004 - 18:34:53 CST

On Thu, Mar 25, 2004, Beale, John wrote:

> I am trying to set up antechamber to work with MOPAC. I am using
> MOPAC5010mn, and the program is executed by entering "mopac5010mn < file.dat
> > file.out", placing the *,dat input file in brackets. Can anyone tell me
> > how to set up the Amber mopac.sh file to accomodate this program?

I am not sure what you mean by "placing the *,dat input file in brackets.
The "stock" amber7 mopac.sh file works for mopac509mn, so my best guess is
that is should work for version 5.10 as well as version 5.09. If so, mopac.sh
would just have a single line:

mopac509mn < $1 > $2

If this fails, we would need to know more about what errors it gives; or maybe
someone on the list who is using the more recent MOPAC from Minnesota can
chime in here.

...hope this helps...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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