

I am an end-user of computational software for chemistry, and I have been
glad to see useful computational packages showing up on desktop computers.
When looking for a "PC" platform to develop for, don't forget the one that
uses same RISC technology that those RS6000s do, i.e. the PowerPC.  The
FORTRAN-coded quantum package GAMESS has been successfully ported to
PowerMac, and the authors state:

>Most operating systems on the IBM PC (and its clones) are too small to run
>GAMESS. Typically
>GAMESS compiles to over 8 MBytes of object code alone, making it difficult
>to work with most
>PC operating systems. There are also too many different compilers and
>floating point coprocessor
>options for us to attempt to maintain a PC version. Therefore we do not
>have any version of
>GAMESS for DOS, Windows, NT, or OS/2. NT and OS/2 would be capable of running
>GAMESS but you are on your own if you wish to try it.

This "big, real" computational program was compiled using Language Systems
FORTRAN for PowerMac.  Overall run times are about 3 times an IBM RS6000
model 350 on a PM7100/66.  The cost-to-computational-power ratio is rather
nice!

Another quantum mechanical program on this platform is the newly-released
MacSPARTAN.  There's more than FORTRAN code to that, of course, but it
illustrates the utility of the system as a viable computational
workstation.

I have no affiliation with Apple other than being a satisfied PowerMac
customer.  If you have significant investment in CISC-based systems, or
strong operating system biases, this may not be an option, but
FORTRAN-based chemistry code on the PowerMac is certainly possible and runs
quite impressively.

Relevant URL:

http://www.msg.ameslab.gov/GAMESS/GAMESS.html

-john nash, UW-Madison