AMBER Archive (2003)

Subject: Re: AMBER: mopac

From: Junmei Wang (JWang_at_encysive.com)
Date: Wed Oct 08 2003 - 12:15:18 CDT

Mopac is not part of amber, you may download it from other websites. Either
mopac508mn, mopac7 or mopac8 is fine. The following is the mopac.sh file I
used:

For mopac508mn

#!/bin/csh -f
if -e $2 rm $2
$AMBERHOME/exe/mopac508mn <$1 >$2
if -e core rm core

For mopac7 or mopac8:

#!/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 $job <$1
if -e core rm core

Your mopac.sh may be different from mine depending on the source of the
codes.

Junmei

===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang_at_tbc.com
Homepage: http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================

                                                                           
             lil_at_umbi.umd.edu
             Sent by:
             owner-amber_at_scrip To
             ps.edu amber_at_scripps.edu
                                                                        cc
                                                                           
             10/08/2003 11:19 Subject
             AM AMBER: mopac
                                                                           
                                                                           
             Please respond to
             amber_at_scripps.edu
                                                                           
                                                                           

Hello All,
  After I installed amber7, I could not find mopac command, when I use
antechamber with flag -c bcc. Thank you for your response.

Regards,

Maggie

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