[OpenBabel-scripting] Generating Input Decks in Scripts (possibly off-topic)

[Andrew D. F. <fa...@po...>]

Hello all,
    My apologies if this is somewhat off-topic.  I'm doing some work looking at
substituent effects on the thermodynamics of a system, which is requiring me to
submit a large number of jobs to a commercial quantum chemistry suite that we
probably all know.  It seems that a script that has flags that would allow me to
specify the level of theory, the type of computation, the substituent, and the
substituent position, and then automatically submit it to the queuing system
would be much easier to deal with than 200 or so individual input decks.  Does
anyone have any useful suggestions on how to set this up with a sane and
consistent atom ordering/numbering scheme, or any other hard-won advice that
they are willing to share?  I'll gladly accept replies on list or in my private
email.

Sorry again to those who see this as off-topic.  I figured that this would be a
good place to look for people who have done this sort of thing before, and I'd
rather start here than bring down the storm upon me for using the "G" word on CCL.

Thanks,
	Andy

-- 
Andrew Fant    | And when the night is cloudy    | This space to let
Molecular Geek | There is still a light          |----------------------
fa...@po... | That shines on me               | Disclaimer:  I don't
Boston, MA     | Shine until tomorrow, Let it be | even speak for myself