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.tbc.com
Homepage: Http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================
lil.umbi.umd.edu
Sent by:
owner-amber.scrip To
ps.edu amber.scripps.edu
cc
10/08/2003 11:19 Subject
AM AMBER: mopac
Please respond to
amber.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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Received on Wed Oct 08 2003 - 18:53:00 PDT
