CCL:Re: James Stewart's article
- From: "Rzepa, Henry" <h.rzepa \\at//
- Subject: CCL:Re: James Stewart's article
- Date: Sun, 22 Dec 1996 09:24:39 +0000
>> This copyrighted program is intended for users. It can be obtained
>> from the QCPE. There is no license fee for academic users, the
>> license for commercial use is $2,000.
>The reason I never consider using the QCPE is that once I happened
>to look at a list of prices for obtaining the software. It might be
>that the hundreds of dollars these programs seem to cost is due only
>to distribution fees, but the simple fact is that I can't afford it.
>From my point of view, there is no QCPE. That's for rich folks.
>I understand that the QCPE could not afford itself if it did not
>charge these fees, but from where I sit the net effect is the same.
The above discussion about agencies such as QCPE leads me
to speculate about where we might be going in the future. QCPE
represents a milestone in computational chemistry, since
for over 35 years it has represented an organised and maintained site
where users can obtain source code and documentation for
what I will call program "packages". About 15 years ago,
we saw the start of the commercial chemistry software industry,
but again the model was the same, ie "shrink wrapped"
documented packages, although here the user often had to add their
own code via custom APIs rather than source code hacks.
For perhaps 5-7 years, the bio-informatics sector has run a
different model of having many distribution centers based on
the infra-structure of the Internet, and has not developed
the same sort of commercial models, tending to rely much more
on essentially free software (RasMol is an excellent example).
Now, I sense that the chemistry sector has the opportunity to
move into stage 3 of this evolutionary process, which could be
summed up by the description "chemistry objects". Whilst
object oriented chemistry programming has been seen in
many incarnations, the most recent advent of technologies such
as Java and most importantly CORBA (common object
request brokering architectures) and its Internet implementation
suggests that this time it should succeed.
I might add that most of the major chemistry software developers
seem to be adopting the principle of chemical objects, although
its is by no means clear that any of them will end up defining the
SAME objects! For example, there are about 15-20 molecule
rendering "applets" written in Java, and yet there is no
common object architecture between them at present.
Which brings me to what role a "QCPE" might have in
this new era. It might have to be a more pro-active one,
in maintaining the chemical object namespace to go
with CORBA (think of CORBA as an object equivalent
of the DNS: domain name servers which we all rely on so
much on the Internet). It may also be much less of a
"shrink-wrapping" agency and perhaps more of an API
(application programming interface) organiser. Our
own fledgling effort to start things up in this area
is the OMF (http://www.ch.ic.ac.uk/omf/) but others
are also travelling down this road. Lets hope we are
all heading in more or less the same direction!
Henry Rzepa. +44 171 594 5774 (Office) +44 594 5804 (Fax)