Hi, Joey,
I mopac.sh I used is like the following:
Best
Junmei
------------------------------------------------------------------------
For mopac7/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/mopac_7_8.sgi $job <$1
if -e core rm core
--------------------------------------------------------------------------------
For mopac508mn
#!/bin/csh -f
if -e $2 rm $2
$ACROOT/exe/mopac508mn.sgi <$1 >$2
if -e core rm core
===============================================================
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
===============================================================
Joey Harriman
<s808o.unb.ca>
Sent by: To
owner-amber.scrip amber.scripps.edu
ps.edu cc
Subject
11/10/2003 08:15 Re: AMBER: AM1-BCC in Amber7
AM
Please respond to
amber.scripps.edu
I already have mopac downloaded and compiled for amber7...
-Joey
Quoting Ye Mei <ymei.itcc.nju.edu.cn>:
> you need download mopac and compile it.
> > Hi,
> >
> > I am trying to some AM1-BCC charge calculations in Amber7, but keep
getting error
> > messages. First, do you need to calculate charges in Gaussian when you
do the AM1
> > optimization (if so what method do people use)? Secondly, I am using
the
> following
> > input for antechamber and getting this error:
> >
> >
> > antechamber -i LIGAND_NO_H_AM1.out -fi gout -o ligand_no_H_am1bcc.mol2
-fo mol2 -c
> bcc
> >
> > Running: /usr/local/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP
ANTECHAMBER_MUL.OUT
> > Unable to find mopac charges in ANTECHAMBER_MUL.OUT
> >
> >
> > Am I using the correct input syntax in antechamber? Any advice would
be greatly
> > appreciated. Thanks in advance.
> >
> > Joey
> >
> > ----------------------------------
> > Joey Harriman
> > MSc Computational Chemistry
> > University of New Brunswick
> > Room 228
> > Toole Hall
> > s808o.unb.ca
> > 476-6543
> > ----------------------------------
> >
> > -----------------------------------------------------------------------
> > The AMBER Mail Reflector
> > To post, send mail to amber.scripps.edu
> > To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
> >
>
>
> -----------------------------------------------------------------------
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>
>
----------------------------------
Joey Harriman
MSc Computational Chemistry
University of New Brunswick
Room 228
Toole Hall
s808o.unb.ca
476-6543
----------------------------------
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Received on Tue Nov 11 2003 - 21:53:01 PST
