From chemistry-request@ccl.net Sat Jan 10 15:06:14 2004 Received: from mail.vu.nl (mail.vu.nl [130.37.129.161]) by servernd.ccl.net (8.12.8/8.12.8) with ESMTP id i0AK6Cld022353 for ; Sat, 10 Jan 2004 15:06:13 -0500 Received: from chem.vu.nl (126-5.vu.surfnetthuis.nl [145.98.126.5]) by mail.vu.nl (8.11.6/8.11.6) with ESMTP id i0AK6Y024542; Sat, 10 Jan 2004 21:06:35 +0100 Date: Sat, 10 Jan 2004 21:06:35 +0100 Subject: Re: CCL:Alternative to dielectric for polarization in Poisson equation. Content-Type: multipart/alternative; boundary=Apple-Mail-6-968714788 Mime-Version: 1.0 (Apple Message framework v553) Cc: chemistry_at_ccl.net To: Don Steiger From: Marcel Swart In-Reply-To: Message-Id: <7DDBE3E8-43A8-11D8-9555-000393AEC93C_at_chem.vu.nl> X-Mailer: Apple Mail (2.553) X-MailScanner-Information: Please contact servicedesk_at_it.vu.nl for more information X-MailScanner: Found to be clean X-MailScanner-SpamCheck: geen spam, spamfilter (score=-4.9, vereist 5, BAYES_00 -4.90) X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --Apple-Mail-6-968714788 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; delsp=yes; charset=WINDOWS-1252; format=flowed Look for polarizable force fields like the Direct Reaction Field =20 approach by van Duijnen et al.: van Duijnen et al. Int.J.Quant.Chem.,Quant.Chem.Symp. 29 (1995) 523-532 van Duijnen et al. International Journal of Quantum Chemistry 60 (1996) =20= 1111-1132 van Duijnen/Swart, Journal of Physical Chemistry A 102 (1998) 2399-2407 On Friday, Jan 9, 2004, at 19:59 Europe/Amsterdam, 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 =20= > 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 > > > -=3D This is automatically added to each message by the mailing script = =3D- > To send e-mail to subscribers of CCL put the string CCL: on your =20 > Subject: line > and send your message to: CHEMISTRY_at_ccl.net > > Send your subscription/unsubscription requests to: =20 > 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) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-=20= > +-+ > > > > > > =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96 dr. Marcel Swart Organische en Anorganische Chemie Faculteit der Exacte Wetenschappen Vrije Universiteit Amsterdam De Boelelaan 1081 1081 HV Amsterdam The Netherlands F +31-(0)20-4447488 E swart_at_chem.vu.nl W http://go.to/m.swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-6-968714788 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=WINDOWS-1252 Look for polarizable force fields like the Direct Reaction Field approach by van Duijnen et al.: van Duijnen et al. GenevaInt.J.Quant.Chem.,Quant.Chem.Symp. 29 (1995) 523-532 van Duijnen et al. International Journal of Quantum Chemistry 60 (1996) 1111-1132 van Duijnen/Swart, Journal of Physical Chemistry A 102 (1998) 2399-2407 On Friday, Jan 9, 2004, at 19:59 Europe/Amsterdam, 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 -=3D This is automatically added to each message by the mailing script = =3D- 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=20 HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs=20 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ = Helvetica=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96 dr. Marcel Swart Organische en Anorganische Chemie Faculteit der Exacte Wetenschappen Vrije Universiteit Amsterdam De Boelelaan 1081 1081 HV Amsterdam The Netherlands F +31-(0)20-4447488 E swart_at_chem.vu.nl W http://go.to/m.swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-6-968714788--