From chemistry-request \\at// ccl.net Mon Jan 12 01:37:31 2004 Received: from kdmail2.netcologne.de (kdmail2.netcologne.de [194.8.194.86]) by servernd.ccl.net (8.12.8/8.12.8) with ESMTP id i0C6bSld022721 for >ccl.net>; Mon, 12 Jan 2004 01:37:29 -0500 Received: from cosmologic.de (xdsl-213-168-111-183.netcologne.de [213.168.111.183]) by kdmail2.netcologne.de (Mirapoint Messaging Server MOS 3.3.6-GR) with ESMTP id ACP74369 (AUTH klamt<>cosmologic.de); Mon, 12 Jan 2004 07:37:56 +0100 (CET) Message-ID: <400240BE.5010109<>cosmologic.de> Date: Mon, 12 Jan 2004 07:37:50 +0100 From: Andreas Klamt >cosmologic.de> User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Don Steiger >bioeng.ucsd.edu>, "chemistry<>ccl.net" >ccl.net> Subject: Re: CCL:Alternative to dielectric for polarization in Poisson equation. References: >be-research.ucsd.edu> Content-Type: text/plain; charset=US-ASCII; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=2.6 required=7.0 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net 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<>ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST<>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<>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<>cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics --------------------------------------------------------------------------------