Hi,
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 mopac.sh 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:
-------------------
#!/bin/csh
set job = $1
foreach file (out log brz gpt esp ump arc syb end)
if -e $job.$file mv $job.$file $job.$file.$$
end
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 SETUP SETUP.DAT
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 'mopac.sh' 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 'mopac.sh' 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
' INPUT FILE MISSING OR EMPTY '
Mr. Case responded to one of the emails in the list, saying that we should
not use 'runmopac' but 'mopac.exe' in the 'mopac.sh' 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 'mopac.sh' 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: -
- University of Rochester - -
- Hutchison Hall, Office B10 - 60 Crittenden Blvd. Apt. 232 -
- Rochester, NY 14627-0216 - Rochester, NY 14620 -
- Ph.:(585) 275 20 31 (Office) - Ph.:(585) 242 91 37 (Home) -
- Homepage: http://www.pas.rochester.edu/~yildirim/ -
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Received on Wed Apr 07 2004 - 01:53:01 PDT
