Subject: Beowulf + Chemistry

From: <[email-masked]>
Date: Wed, 22 Sep 1999 00:23:53 +0000

From: "Donald B. Kinghorn" <[email-masked]>

Hi All,

I'm giving a talk next week to the Chemistry dept. here at the
University of Arizona titled:

"High Performance Computational Chemistry using Parallel PC Clusters:
an Introduction to Beowulf Clusters for Chemists"

Mainly I want to stir up interest and let people know what's out there.

If any of you are doing anything Chemistry related with your clusters
(or know of anyone who is) I would appreciate it if you would send me
email with a short description of what you're doing.

Useful info. could include things like:
  Chemistry + Beowulf web pages
  Computational Chemistry software that's known to run on Beowulf
clusters
  Application porting projects
  Research projects making use of Beowulf clusters
  Research groups currently building Beowulf clusters
  Configuration of your clusters
  etc.. ...

I'll take whatever information I can find and build some web pages ... a

Beowulf information web site but with a Chemistry bent.  [I'll post the
URL here when I get things set up]

**You may want to send to me directly instead of the list ... I'll post
a summary of replies.

I'm basically new to Beowulf but, I did get a two node cluster set up
and
working for a week before I had to take it apart and set it up as
individual workstations. I'm currently configuring the workstations in
our lab for use as a COW and am building a couple more dual PII400 boxes

to set up as a dedicated Beowulf (maybe 4 dual processor nodes).  I'm
also working on parallelizing my code for non-adiabatic,
energy calculations using explicitly correlated gaussian wave functions.

We will also be using the COW and Beowulf for generating potential
energy surfaces using Gaussian98.  I'm planning on setting up the
NWChem suite of parallel applications also.

Thanks for your time
-Don
+++++++++++++++++++++++++++++++++++++++++++
Dr. Donald B. Kinghorn
Theoretical and Computational Chemistry Group
University of Arizona Dept. of Chemistry
Tucson AZ
[email-masked]
+++++++++++++++++++++++++++++++++++++++++++

P.S. I'm also looking for a job :-)

---

From: [email-masked]
Date: Wed, 22 Sep 1999 14:55:25 +0100

Hello all

I am writing a review about EVA for the European Journal of Medicinal
Chemistry and am asking for information about any related articles,
papers etc. that are not yet in the public domain, i.e., that are in preparation 
or in press etc. A summary, view of the abstract or whatever you can
give me would be useful. Any opinions, positive or negative, welcome.

Thanks

David Turner

Dr David Turner
Dept of Information Studies, Sheffield University
Sheffield, S10 2TN, UK        Tel. 0114 2 222 650
E-mail: [email-masked]
Fax: 0114 2 780 300