ok, well you know the depth of my ignorance, then. i take it from your
collective responses that the answer is no, there is no simple cook-book
formula i could follow blindly. so much for that. i am resigned to the
unix for retards approach.
the programs are Gaussian '03 and GaussView. the former performs a
variety of high level quantum mechanical calculations on molecular
models, and the latter is a typical GUI interface for setting up and
viewing the results of those calculations. Gaussian runs as a
standalone application, but the problems must be entered a matrix of 3D
spatial coordinates (very tedious). the sister application, GaussView,
is also a standalone application. it is the GUI that lets you build 3D
graphical representations of molecular constructs with point and click
tools, kinda like any graphic art application (such as adobe
illustrator). it also converts the graphic representation to the type
of data file needed to submit the calculation to Gaussian, and then
displays the Gaussian output file in the GUI. you can get a better idea
by visiting their site www.gaussian.com if you are curious.
and no, their support is essentially non-existant. you can imagine
anyone who can't bother to develop a decent installer is not too
helpful. the documentation has a single line at the very beginning
saying something like, "we will assume that you have written the
appropriate shell script." they seem to have extreme difficulty
understanding that some people are not already fluent in UNIX.
so from what i can manage to decipher, i guess each app needs a script
first to tell the system which users are allowed access, where the
directories of reference data are, where to store the output files,
where the sister application is, and how the exchange files are handled.
when it is all done properly, you simply launch the GUI like any other
OSX application, use the point and click tools to set up the problem,
submit it for calculation, and view the result, all seamlessly and
transparently.
maybe the answers are right there on their website, but i don't even
know what questions i am asking (as each of you so diplomatically
pointed out).
thanks for your responses, and wish me luck.
john
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