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

From: [email-masked] (Ron Shepard)
Date: Tue, 8 Feb 94 17:01:43 CST

[email-masked] (Henry Rzepa) (Henry Rzepa) writes:
>Perhaps as a chemical community we should learn from
>the Maths, Physics, and Biology communities. Is my perception
>correct that much more HIGH QUALITY free software is
>available in these areas for a variety of platforms? 

As one of many authors of free chemistry software, I do not think that
this is really the situation.  I do think that there might be more
commercial software in chemistry than in math and physics (I don't know
about biology).  One difference however is that there are large-scale
organized attempts in these other disciplines to write software that is
shared by the community.  Look at EISPACK, LINPACK, and LAPACK, all
distributed with anonymous ftp.  In the USA, the NSF tried this in
chemistry in the late '70s with the NRCC, and in my opinion it was very
successful at this goal, but chemists do not seem to be of the mindset to
support such a large-scale directed effort to develop codes.

>More importantly,
>the ethos that "we can only use well supported software"
>(at a significant annual maintenance charge!) may not apply so
>much as it does in chemistry.

This is a good point.  

It might be the size of the codes involved.  For example, a mathematician
with minimal computing expertise might be more inclined to use someone
else's 200-line code to compute PI to 10^8 digits, or to perform a matrix
inversion, that would a chemist with minimal computing expertise to
download 150K lines of COLUMBUS.

But, I don't know the answer to this.  Maybe others do?  I can work to
make COLUMBUS easier to install, and easier to port, and easier to
understand, but I can't turn it into a 200-line program.

>As the object orientation becomes stronger,
>so maintenance might just become less of a problem.

Heh, Heh...  ;-)

>As for the hardware, it has become a fact of life that every 4-5
>years, a sea change occurs in the machine flavour of the year, and
>a lemming like migration occurs. In my time (which I have to confess
>goes back to paper tapes, Hollerith cards, etc etc) I have seen  about
>five flavours come (and perhaps go) in chemistry, especially in graphics! In
>university, we of course survive because the turnover of graduate
>students occurs on a similar time scale; they don't notice, only the
>harassed project supervisors who neve quite understand the latest
>operating systems do!

Another good observation.  Part of the answer is that every 4-5 years
something really useful and exciting comes along.  Display terminals
really are easier to use than Hollerith cards after all.  However, in
order to use this new gizmo of the year, you have to give up what you
were doing before.  In order to use new RISC workstations, you have to
learn unix and give up VMS.  In order to use PHIGS, you have to give up
fortran and learn C.

I have noticed however that this doesn't bother people in computing as
much as it does people in science.  I think this is related to the
maturity of the different disciplines.  It could be that our training in
science allows us to appreciate more the kind of knowledge that remains
useful for decades (or centuries) rather than months or years.

$.02 Ron Shepard
[email-masked]