Subject: Re: CCL:dynamics - part force field, part qunatum mechanics

From: "Dr. Bruno Manunza" <[email-masked]>
Date: Wed, 7 May 1997 10:55:04 +0100 (NFT)

On Wed, 7 May 1997, Andrea Gerson wrote:

> Hi all,
> 
> I am interested in finding out about molecular dynamics codes that contain
> part force field and part qunatum mechanics, that is so the molecule/atoms
> of specific interest can be looked at qunatum mechanically. Does anybody
> know of/about these codes? Do they have a proven track record? Availablility?
> 
> Many thanks
> 
> Andy
> 

Andy,
	you are probably looking for some Car-Parrinello software, there are 
a few of such programs available on the net, for a list of them check the 
software page of our site at http://antas.agraria.uniss.it/software.html
	Also have a look to our Molecular Modeling Links page 
http://antas.agraria.uniss.it/molmod.html, where you'll find links to 
pages of some groups with experience about the problem. 	
	There is also a MM/QM code (PIMM), by  J. Lindner, A. E. Smith, M. 
Kroeker, which may be of your interest; you may check for it at 
http://tutor.oc.chemie.th-darmstadt.de/TZ/AKLindner/pimm_e.html

Hope it helps
Regards
Bruno

Dr Bruno Manunza
DISAABA (Dept. of Agricultural Environm. Sci)
University of Sassari
V.le Italia 39
07100 Sassari, ITALY
phone: 39 79 229215
fax:   39 79 229276
e-mail: [email-masked]
e-mail: [email-masked]
e-mail: [email-masked]
web: http://antas.agraria.uniss.it