On Wed, Apr 07, 2004, Ilyas Yildirim wrote:
>
> I had the same problem. I have tried to modify Mopac 7 to antechamber in
> order to get a result. The problem lies in the mopac.sh file as you might
> have realized. Before that, I suggest you to test antechamber. And also
> look at the following post, which helped me to run the test for
> antechamber.
>
> http://amber.ch.ic.ac.uk/archive/200401/0155.html
>
> Here, it is describing you what to do in order to modify antechamber to
> use mopac 7. (I am assuming the same thing is true for the other versions
> of mopac)
It is _not_ safe to assume that all versions of mopac have the same input
files. The reason for having a mopac.sh file in the first place is to
(try to) allow for different ways mopac can be called. The original poster's
problem probably is in the mopac.sh file, but we would need to see what
that person did in order to make any helpful suggestions.
....dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Apr 07 2004 - 16:53:00 PDT
