Subject: Re: CCL: High Cost of Comp. Chem.

From: [email-masked] (Richard Walsh)
Date: Tue, 8 Feb 94 10:10:18 -0600

Michael,

That was a nice summary of the problems individuals and small sized 
working groups in industry have down stream when a first generation 
computational chemistry infrastructure begins to age. A dollar spent
in upgrading does not buy the same marginal improvment in capability 
in the second or nth generation. And maintaining currency costs huge 
amounts of time away from the job one has really been hired to do (even
when one has the budget to try to maintain it). These direct costs are 
further magnified when R&D opportunities are lost as computational 
chemists perform system administrative functions. In a large general 
manufacturing company with which I am very familiar which has perhaps 
a dozen working groups and hundreds of individuals with workstations,
these costs explode, but are at the same time are hard to account for. 

One way to minimize this is to have a tap from ones local resource into 
an external resource whose sole function is to provide current hardware and 
software, and which is sustained by income from multiple sources/users. By 
adding depth to ones resources across a network, the life of the resources 
available in ones office can be extended and you can reduce the time spent 
maintaining their currency. The commercial customers that we have use us for 
precisely these reasons. We upgrade the hardware and maintain the operating 
system; we get the new versions of GAUSSIAN, MOPAC, or what have you and 
install them; and we try to maintain as tight a coupling to the office resource 
as possible with software of our own and third parties. Unlike centralized
facilities on the inside, if we don't perform, the customer can go elsewhere.

I would not want to suggest that outsourcing is a panacea, but to me it 
clearly has something to offer on this subject.

Richard Walsh
Minnesota Supercomputer Center, Inc.
Chemistry Applications Support