Subject: Re: CCL:CC semantics/reply to Bieniasz

From: "Lestaw K. Bieniasz" <[email-masked]>
Date: Mon, 30 Jun 1997 16:42:03 +0200 (W. Europe Daylight Time)

Tuebingen, 27.06.97

Dear Dr. Yadav,

Well, I may be right or wrong, or most likely the truth lies in-between.

Anyway, I understand from your arguments that you belong to this group
of scientists who prefer to place strong dividing lines between various
scientific disciplines (you view computers and computations as
nothing but tools to solve chemical problems).

This is exactly opposite to the point of view I am trying to develop,
since I would prefer to remove the artificial borders between the
traditional scientific disciplines.

Let me ask a question: If somebody elaborates a purely numerical algorithm
of solving a particular type of a Schroedinger equation, that makes sense
only in some chemical context, so that the method is not likely to be used
outside, is he doing chemistry or computer science? Is he merely creating
a new tool, or improving the chemical knowledge/methodology? (Is a
methodology of solving problems in a scientific discipline a part of this
discipline, or it's a quite separate matter?) If you say that it is only
tool, then why do you actually see a need for "computational chemistry"?
Wouldn't it be easier to say that there is only "chemistry" and that some
people use computers as tools to solve chemical problems?

But if you see a need for "computational chemistry", then isn't it 
perhaps that some new quality is created by joining the two fields
(chemistry and computational science) together, that is not contained in
none of the two areas separately? If so, then maybe you should not
classify  computers and computational methods merely as tools?

What is a difference between computer modelling and simulation?
I would agree to using both of them, and I doubt if there exist
a single definition of "simulation" that would satisfy everybody.
There was quite a funny article about this in one of early
volumes of the journal called "Simulation" about 10-15 years ago.
The name of the author was Fritz, as far as I remember (but I can be
wrong), I would recommend this article to you and to everybody who
likes to use the term "simulation" ...

Best regards,

					L. Bieniasz

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|                        Dr. Leslaw Bieniasz                        |
| temporary address: (3rd April 1997 - 31st August 1997)            |
|       Institut fuer Organische Chemie, Universitaet Tuebingen     |
|          Auf der Morgenstelle 18, 72076 Tuebingen, Germany.       |
|              E-mail: [email-masked]           |
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| permanent address:                                                |
| Institute of Physical Chemistry of the Polish Academy of Sciences,| 
| Molten Salts Laboratory, ul. Zagrody 13, 30-318 Cracow, Poland.   | 
|                   E-mail:  [email-masked]                 |
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