Subject: semantics : molecular modelling

From: Alexandre Hocquet <[email-masked]>
Date: Mon, 16 Jun 1997 17:52:40 +0400

Dear CCLers,
While Boyd and Lipkowitz once intended to review definitions of 
"computational chemistry" (Reviews in Computational Chemistry, Vol 1, page vii),
the words "molecular modelling" still appear confusing to me :
While it seems logical to think that "molecular modelling" is that part
of "computational chemistry" that describes behaviour of molecules by
 the formalism of some theoretical model, there seems to exist in the 
community a much more restrictive use of "molecular modelling".
This second definition could be "Use of any non quantum mechanics model
 to describe the behaviour of molecules".
If one looks at the scope of the Journal of Molecular Modeling, no 
semi empirical, ab initio, dft methods are quoted, while the general 
guidelines state that "The Journal of Molecular Modeling will cover
all aspects of computational chemistry".
Another example, the ICCCRE XII congress divides the scientific program
in different topics. Amongst them :
- Semi empirical and Ab initio quantum chemistry, dft methods
- Molecular Modeling, QSAR

Any hints on a proper definition ?
Any historical reason for different uses of "molecular modelling" ?
And, above all, one or two l ?

Facultad de Ciencias Fisicas
Universidad de Chile
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