Subject: Re: CCL:New year -> new ideas for chemistry software

From: Armel Le Bail <[email-masked]>
Date: Sat, 19 Dec 1998 15:53:35 +0100

At 11:51 19/12/98 +0100, Ferenc Csizmadia wrote:
>I would like to know your opinion about future trends in chemical
>software development. What will be the hottest topics in the near
>future? What are the areas that need new approaches from program
>developers?

How to determine crystal structures from powder diffraction data
is still hot topic. The 5 last years have seen the emergence of
many ways of locating optimally a molecular model inside a
cell (Monte Carlo, simulated annealing, genetic algorithm, packing
considerations, optimized grid search,...). It seems that developers
believe that pharmaceutical companies are, or will be interested.
You cannot find any of these new softwares in the public domain,
nor in the commercial one !
        See http://www.cristal.org/iniref.html for more details

Structure/properties prediction is the way to continue to explore,
not really new, but not really successful till now.

Armel Le Bail - Université du Maine, Laboratoire des Fluorures,
CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
http://www.cristal.org/