Subject: Re: CCL:semantics: molecular modelling

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Wed, 18 Jun 1997 10:09:49 +0100

CCL:

Just one remark.  On Tue, 17 Jun 1997, Jeffrey L. Nauss stated -

> I have resolved the issue in my own mind as follows.  Computational
> chemistry would be the application of numerical calculations to the
> study of molecular structure.  

But this is too limited a definition.  Chemistry is much more than 
the study of molecular structure!  What with the structure of solids 
and liquids, and the whole branches of chemical thermodynamics 
and reaction kinetics?  Sure, much can be learned by a study of 
molecular structure, but this is only part of the story.  
Computational chemistry might be defined as the application of 
numerical calculations in the study of chemical problems.

Jens >--<  

=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
JENS SPANGET-LARSEN  
Department of Chemistry      Phone:  +45 46757781 + 2710
Roskilde University (RUC)    Fax:    +45 46757721 
P.O.Box 260                  E-Mail: [email-masked]
DK-4000 Roskilde, Denmark    http://frederik.ruc.dk/dis/chem/psos
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From: Kenneth Geisshirt <[email-masked]>
Date: Wed, 18 Jun 1997 13:22:55 +0200 (CEST)

On Wed, 18 Jun 1997, Jens Spanget-Larsen wrote:
> But this is too limited a definition.  

> numerical calculations in the study of chemical problems.

Jens, your definition of computational chemistry is also too limited. I
regard the use of artificial intelligence in chemistry as computational
chemistry as well. A more appropriate definition could be:

  Computational chemistry is the application of any computational method
  in chemistry. Computational method is understood to be any algorithm
  implemented on a computer.

Best wishes
  Kenneth

+-------------------------------------------------------------+
| Kenneth Geisshirt                             Ph.D.-student |
| Dept. of Life Sciences and Chemistry    Roskilde University |
+-------------------------------------------------------------+
| E-mail: [email-masked]    Phone: +45 4675 7711, ext 2785 |
+-------------------------------------------------------------+

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From: [email-masked] (Jeffrey L. Nauss)
Date: Wed, 18 Jun 1997 09:09:48 -0400

On Jun 18,  1:22pm, Kenneth Geisshirt wrote:
> Jens, your definition of computational chemistry is also too limited.

Kenneth, I see your limited definition and raise you another. :-)

>   implemented on a computer.

Why does it have to be limited to "any algorithm implemented on a computer?"
 Valid computations can be done on a napkin with a pencil.  Granted the
computer allows more sophisticated calculations but they are nevertheless
calculations.

It seems from this discussion that some folks feel computational chemistry and
molecular modeling are separate sets but that have an intersecting or
overlapping region.  Does anyone disagree with that?

-- 
  Jeffrey L. Nauss, PhD           Telephone: 513-556-0148          
  Dir. Molec. Model. Serv.        Fax:       513-556-9239
  Department of Chemistry         e-mail: [email-masked]    
  University of Cincinnati        URL http://www.che.uc.edu/~nauss

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From: "William T. Winter" <[email-masked]>
Date: Wed, 18 Jun 1997 11:17:29 -0400

> > study of molecular structure.

I do not usually get involved in these kinds of discussions but I must
disagree with this definition  which really refers to one aspect of
computational chemistry, i.e. molecular modeling.  In my mind,
computational chemistry encompasses all aspects of applying computers to
chemical problems.
    This certainly includes the prediction of molecular structure, but
it also includes crystal structures, interactions of molecules, surface
chemistry simulations, and other structural problems. It should include
both "pure" calculations and those more clearly restrained by
experiment- diffraction or spectroscopic data in particular. In addition
to purely structural chemistry, computational chemistry   includes, in
my mind, those areas where computers are used to predict experimental
data - spectroscopic simulations, etc. The design of synthetic pathways
by computer, certain aspects of kinetics, and even the development of
chemical/ chemistry databases  can have computational chemistry aspects.

    I guess i have never outgrown my appreciation for the  definition,
which can be traced back at least to Gibbs,  of physical chemistry as
the study of everything which is interesting.
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Prof. William T. Winter                           email:[email-masked]

SUNY-ESF                                           FAX:315-470-6856
315 Baker Laboratory                              Phone: 315-470-6853
Syracuse, NY 13210