Subject: Re: CCL:Alternative to dielectric for polarization in Poisson equation.

From: Andreas Klamt <klamt<<at>>cosmologic.de>
Date: Mon, 12 Jan 2004 07:37:50 +0100

Don,

my COSMO-RS is exactly made for the corrections of the dielectric model 
beyond the limits of dielectric continuum solvation. A list of relevant 
papers can be found on our home page. I suggest that you first have a 
look to the papers and we then discuss the specific applicability of 
COSMO-RS to your problem.

Regards

Andreas

Don Steiger wrote:

>Hello,
>
>I would like to use the Poisson Boltzmann equation to model
>polymerization.  This approach requires the use of a dielectric value for
>the monomers.  When the monomers are far apart, this may produce
>reasonable results.  However, as the monomers approach each other, a
>constant scalar dielectric model will break down.  Does anybody know of
>any papers that correct for polarization using some other approach?
>
>
>Thanks,
>
>Don
>
>
>-= This is automatically added to each message by the mailing script =-
>To send e-mail to subscribers of CCL put the string CCL: on your Subject: line
>and send your message to:  CHEMISTRY<<at>>ccl.net
>
>Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST<<at>>ccl.net 
>HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs 
>
>If your mail is bouncing from CCL.NET domain send it to the maintainer:
>Jan Labanowski,  jlabanow<<at>>nd.edu (read about it on CCL Home Page)
>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
>
>
>
>
>
>
>  
>

-- 
--------------------------------------------------------------------------------
Dr. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  
Fax:  +49-2171-73168-9
e-mail: klamt<<at>>cosmologic.de
web:    www.cosmologic.de
--------------------------------------------------------------------------------
COSMOlogic
        Your Competent Partner for
        Computational Chemistry and Fluid Thermodynamics
--------------------------------------------------------------------------------