Subject: Computational chemistry on the RS/6000

From: Adrian Hassal Lewis <[email-masked]>
Date: Sun, 11 Oct 92 02:22:42 +1000

I originally posted this message on the internet news, so I apologise 
if you've seen this before.  However, it was recommended by a 
respondent to my post that I try here.  And as I'm still looking for 
quite a bit of information, I've decided to do so.

However there is one alteration, I *am* trying to get electronic 
addresses for Biosym.  The problem is that BIOSYM.COM (also 
146.202.0.0 & 146.202.0.2) is dead. Specifically, email (to the 
postmaster) either bounces or there is no response when it doesn't. 
Also, direct connection gives a time-out or 'host unreachable'.  So if 
anyone could help me on that specific problem, it would be greatly 
appreciated.

************************original post follows************************

IBM advertises the companies listed below as having computational 
chemistry packages for its RS/6000 workstations.

Aspen Technology Inc - Cambridge, MA, USA
            Ph: (617) 497-9010 Fax: (617) 497-7806
Biosym - San Diego, CA, USA
            Ph: (619) 597-9707 Fax: ??
Chemical Design - ??, UK
            Ph: (201) 529-3323 Fax: 44-865-250-270
Gaussian Inc - Pittsburgh, PA, USA
            Ph: (412) 621-2050 Fax: (412) 621-3563
Molecular Simulation Inc - Sunnyvale, CA, USA
            Ph: (408) 732-9090 Fax: (408) 732-0831
Simulation Sciences Inc - Fullerton CA, USA
            Ph: (714) 879-9180 Fax: (714) 447-4107
Tripos - St. Louis, MO, USA
            Ph: (314) 647-1099 Fax: (314) 647-9241
Wavefunction Inc - Irvine, CA, USA
            Ph: (714) 955-2120 Fax: ??

Unfortunately, I haven't been able to get any information on the 
various packages on offer; the information below is about all I've 
been able to get.  Yes, I have talked to IBM locally, but whilst being 
very helpful, they weren't very helpful (if you know what I mean) (the 
list is from IBM).

Primarily, I'm trying to find contact addresses (preferably e-mail) 
for AUSTRALIAN distributors of these packages.  But _not_ Biosym, I 
have theirs (Insight II is the only one of these packages that I've 
used - on the SG Iris).  In addition, it would be great if there are 
any reviews/comparisons of these packages that anyone knows of.  Also, 
any comments are welcome.

The sorts of molecules I'm interested in are small polycyclic aromatic 
and aliphatic (cage) systems, with heteroatoms in the rings.  The 
types of investigations would include looking at thermal and kinetic 
stabilities, decomposition pathways, and especially the molecular 
orbitals (for example - are the 'aromatic' systems 
aromatic/antiaromatic/non-aromatic?).

The workstation is a basic RS/6000 320 (maybe a 220 as well), and I 
want to know what sort of system upgrades are advisable. 

Please e-mail any responses to [email-masked]
Thanks in advance,
                  ajax

(relatively) new user, please excuse any bludners.