Subject: Re: CCL:Software

From: <[email-masked]>
Date: Wed, 14 Jun 1995 09:10:27 EDT

Hello,

>From:           Alex Pudmenzky <[email-masked]>
>To:             [email-masked]
>Subject:        CCL:Software

>Does anybody know if there is any software on the market (doesn't matter 
>for what machine) that simulates chemical reactions on molecular level?
>

I don't know of any software, but you have to define carefully what 
you mean.  Do you mean a couple of molecules at a time, or the "real 
world" - i.e high densities, non-ideal behaviour?

If you're interested in the latter, I doubt there exists anything 
(but I'd be pleased to hear of any).  

You might be interested in my paper "The reaction ensemble method for 
the computer simulation of chemical and phase equilibria. I. Theory 
and examples", in J. Chem. Phys., 100, 3019 (1994).

This addresses the "real world" problem at the molecular level, at 
least as far as equilibrium situtations are concerned.  As far as 
I'm aware, this is the only existing work on the subject (but again, 
I'd be pleased to hear of anything I'm unaware of).

Best Regards,

W. R. Smith                        Professor
                                   Dept. of Mathematics and Statistics
                                   and School of Engineering 
                                   University of Guelph
FAX: 519-837-0221                  Guelph, Ontario
Tel: 519-824-4120, ext. 3038       CANADA N1G 2W1