🚀 go-pugleaf

[My software chewed this message up and when I reposted the second
 half it got lost.  Here's the whole thing again.
 --JoSH]

I had a few hours to kill at the Sun User's Group meeting yesterday, so
I wandered around the vendor booths.  Imagine my surprise when I came
across a booth demonstrating chemical design software!  Here's a brief
rundown - this does not imply my endorsement of this product in any way.
I only had a few minutes to look at it.  Running on a SparcStation 1 it
seemed a little slow, and it was pretty clear that they were just going
through a canned demo, not actually doing any computation.  The "3D"
display was not true 3D, just depth-cued.  They had the choice of ball
and stick, skeleton, or dot-cloud representation (and more) for
atoms/bonds.  Balls were shaded.  The upper limit for graphics is about
1000 atoms per molecule.

>From the marketing blurbs, it seems that a portion of this runs on
Fujitsu mainframes (similar to IBM 370 architecture and OS).  Some
parts of the code just prepare JCL (Job Control Language - gack!)
to run programs on the mainframe and then submit the jobs.  But at
least some portion runs on Suns, and I got the impression they're
trying to port everything.  The Sun version may require a GXP
graphics option to work.

The reaction information and molecular information databases of ANCHOR
are based on MACCS/REACCS, developed by Molecular Design Limited in the
USA.  ANCHOR includes molecular orbital calculation and energy
estimation in addition to the molecule entry/display/editing.  I asked
about vibrational analysis; they said that was "under development".
There are also hooks from ANCHOR into something called ADAPT which
does pattern recognition and statistical analysis.

>From a questionaire they handed out, I infer that they haven't figured
out pricing yet, but that it could be anywhere in the $10K to $100K
range.  I don't think this includes a display station.  At this stage
they're more interested in beta sites than paying customers.

For more information, the U.S. contact is:

	Fujitsu Limited
	3055 Orchard Drive, B2-6
	San Jose, CA 95134-2022
	(408) 432-1300 ext. 5167

or in Japan try:

	Fujitsu Limited
	Manufacturing Sales Department
	Marunouchi Center Bldg., 6-1,
	Marunouchi 1-chome, Chiyoda-ku, Tokyo 100, Japan
	(03) 216-3211
	Howard A. Landman
	landman%hanami@eng.sun.com