AMBER Archive (2004)

Subject: Re: AMBER: mopac.sh

From: Joey Harriman (s808o_at_unb.ca)
Date: Mon Jan 26 2004 - 08:46:31 CST

Hi John,

This is how I have my mopac.sh file set up and it calculates bcc charges correctly:

#!/bin/csh -f
set job = $1:r
foreach file (out log brz gpt esp ump arc syb end)
      if -e $job.$file rm $job.$file
end

if -e $2 rm $2

setenv FOR005 $1
setenv FOR006 $2
setenv FOR009 $job.res
setenv FOR010 $job.den
setenv FOR011 $job.log
setenv FOR012 $job.arc
setenv FOR013 $job.gpt
setenv FOR016 $job.syb
setenv FOR020 $job.ump
setenv SETUP SETUP.DAT
setenv SHUTDOWN $job.end

$AMBERHOME/exe/mopac7/mopac.exe $job <$1
if -e core rm core

Hope it helps.

Cheers,
Joey Harriman

Quoting "Beale, John" <jbeale_at_stlcop.edu>:

> Hello,
>
> I am new to Amber and haven't yet gotten antechamber to give me charges, for instance
> bcc. Can someone give me an idea about how my mopac.sh file should be set up? On my
> Linux-based system, to run mopac, I simply enter "mopac file" in any directory. The
> program looks for "file.dat" but to run mopac all it wants is "file", minus the .dat
> extension. I would appreciate any advice that I can get. Thanks!
>
> John Beale
>
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----------------------------------
Joey Harriman
MSc Computational Chemistry
University of New Brunswick
Room 228
Toole Hall
s808o_at_unb.ca
476-6543
----------------------------------

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