AMBER Archive (2004)

Subject: AMBER: MOPAC 7 - How to modift the file to run antechamber properly?

From: Ilyas Yildirim (
Date: Tue Apr 06 2004 - 19:27:31 CDT


I have installed Mopac 7 to a P3 - 600 Mhz. comp. which runs under RedHat
9. I have also installed AMBER 7. Now here is the problem, as most of you
had it while trying to modify the file:

The Mopac 7 works fine; just give the command line and it will give you
the output. Namely,

  $ runmopac ttp

This command is going to run the 'runmopac' file which has the following
script in it:

set job = $1
foreach file (out log brz gpt esp ump arc syb end)
    if -e $job.$file mv $job.$file $job.$file.$$
if !(-e $job.log) mkfile -n 1 $job.log
setenv FOR005 $job.dat
setenv FOR006 $job.out
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 SHUTDOWN $job.end
time /rna1/programs/mopac7/mopac.exe $job <$job.dat
vi $job.out
if -e core rm core
I am not an expert on this, but what this command is doing, it tells
'mopac.exe' to do a job on 'ttp.dat' file. I used this command and it gave
me an output like 'ttp.out' which was a reasonable output.

Now the problem is how to modify the '' file to use the
antechamber properly. I checked out the mailing lists' messages and
unfortunately there is no clear way to do this. In the '' file
they have the following script in it:

  /rna1/programs/mopac7/mopac.exe < $1 > $2

Now, I have changed it to 'mopac.exe' because this is the main program to
run Mopac 7. But the problem is whether to use 'mopac.exe' or 'runmopac'.

I have tried the following command in the terminal shell:

  $mopac.exe ttp.dat < ttp.out

or all kinds of combinations to see whether I can calculate the way I did
before by using 'runmopac'. I could not end up with anything, it always
give me an error message, saying that


Mr. Case responded to one of the emails in the list, saying that we should
not use 'runmopac' but 'mopac.exe' in the '' file. And I do not
know how to use it, because I cannot even run the 'mopac.exe' in the
terminal shell. The 'runmopac' script is doing a lot of things, and I am
not sure if it is enough to just use 'mopac.exe' in the '' file.

I will appreciate if anyone who had the same problem and who solved this
problem can give me some advice. Thanks.

  Ilyas Yildirim
  - Department of Chemisty       - Home Address:                -
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