On Tue, Nov 18, 2003, Meg McCarrick wrote:
>
> Thanks for your reply, but I resolved the problem late yesterday. My
> version of MOPAC seems to require a space before the first two input lines,
> so I changed the text in antechamber.c to " AM1 MMOK... from the original
> "AM1 MMOK... and did the same with the second line. You may want to modify
> the distributed code if this syntax will work for all MOPAC versions. The
> test jobs are working fine now.
Thanks for the info...I'll look into this. We're really trying to get our
"own" version of semi-empirical QM that we have control over. But what you
suggest looks like it might be help for the present.
...best regards...dave
--
==================================================================
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 Tue Nov 18 2003 - 22:53:00 PST
