molecular modelling resource survey

lee shekter lshekter at midway.uchicago.edu
Sat Nov 23 11:29:17 EST 1996


In article <3294C2E8.167E at eliris.med.yale.edu>,
Elias Lolis <lolis at ELIRIS.MED.YALE.EDU> wrote:
>The Dean's Office of the Yale School of Medicine has asked a committee
>to assess the school's existing and future needs for computer resources
>(hardware, software, and training) and recommend ways to meet those
>needs.  One area of increasing need which the committee wants to
>address is molecular modelling.  I would appreciate any information you
>can share with me on the resources (hardware and software) available to
>the faculty, research staff, and students at your institution.  Are
>these resources maintained by central staff or does it belong to a
>research group which may make them available to others?  How is cost
>recovered for the establishment and maintenance of these facilities? 
>Any response, regardless of how brief, will be greatly appreciated. 
>
>
>Sincerely,
>
>Elias Lolis, PhD
>Pharmacology Department
>Yale University

Here at the University of Chicago we have a mix of central resources and
those belonging to research groups. The central resource consists of a
variety of machines, the main one being a 10-processor SGI PowerChallenge
with 1024MB of main memory and another 2.4 GB of swap and, last I heard,
>50GB of storage. Lots of different software is available including the
entire BioSym InsightII suite. Anyone on campus can get an account, but
priority is limited. If one gives some money to the operation of this
machine, then one's priority is bumped up commensurate with the amount of
money. There are other SGI workstations available for public use around
the campus. The idea is that a researcher will use his/her grant money to
purchase a processor or two in the main machine and also a small SGI (like
an O2) for the front end. That way, he/she gets access to lots of memory
for large jobs like molecular dynamics (30,000 atoms = ~500MB) when they
need it without having to plunk down all that capital. Also, the machine
is "taken care of" so one does not need to worry about crashes (which are
rare) or backups etc. 

Hope this helps a bit!

-- 
Lee Shekter
Dept. of Pharmacology and Physiology         
The University of Chicago
Chicago, Illinois 60637  



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