Subject: CC semantics/reply to Bieniasz

From: Prem Yadav <[email-masked]>
Date: Mon, 23 Jun 1997 12:17:25 -0400 (EDT)

Dear Dr. L.Bieniasz,

	I am sorry if my definition of mol. modeling and comp. chem. 
mislead you. I never said computational chemistry always lead to a 
molecular model. 
For example, molecular dynamics simulation of a structure, charge 
calculation, molecular orbital calculation etc, I mean simulation of few 
components of a system. When you say a model, that is complete in 
itself associated with the particular system. A model is not always a 
molecular model, it may be model of any system coming from a particular  
discipline: physical, chemical, biological, ocean, aerospace etc. 
Molecular figure (in line, stick, ball and stick or space_fill (CPK) is 
not  a molecular model (as some times people  refer in their 
publications), it is just a figure (it may be in 2D or 3D). A molecular 
model must have its functional characteristics in it.
Computation is not always computational chemistry. It (computation) may 
be the computer simulation of any properties such as weather forecast, 
simulation of jet speed etc where a series of mathematical expressions 
are solved by the means of computational approach or computer 
simulation. Computer and computation is nothing but a tool to solve the 
mathematical expressions and mathematical expressions are the 
transformation of physical principles, chemical properties, biological 
phenomenon etc. When the computer simulation is done 
on a chemical system, it comes in computational chemistry discipline.

Four examples you have given "computer modeling of ..........", I would 
prefer and feel appropriate to write as "simulation of .......". Why to 
say "computer modeling", because it is done by computer or something 
else ?. Please take my comments as a positive view. You may be right.

regards

Prem Yadav
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Dr.  L.Bieniasz wrote:

I wonder how you would classify the following types of evidently
chemical and computational research:

1) computer modelling of combustion phenomena (hundreds of species and
reactions, highly nonlinear systems of ODEs or PDEs, intractable by
analytical approaches),

2) computer modelling of spatio-temporal nonlinear dynamic effects in
chemical reaction-diffusion systems by cellular automata methods,

3) computer modelling of electrochemical microelectrode assemblies in two
or three-dimensional geometry (complex PDE systems with sophisticated 
boundary conditions, over non-trivial space domains.

4) investigations of the chemical inference rules for automating 
analytical chemistry measurement systems, and their practical
implementation in the form of expert systems.

None of these examples is molecular modelling, but I daresay all of them
are computational chemistry.

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Prem Yadav, Ph.D.  		IST-Academic Computing Center
				University of Medicine & Dentistry of NJ
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