From owner-chemistry@ccl.net Sat Sep 27 00:25:00 2008 From: "Andreas Klamt klamt]*[cosmologic.de" To: CCL Subject: CCL:G: answer to : PCM vs Onsager Message-Id: <-37811-080927001429-24957-4l/hrEC/IHZDvjZ1pYtjvw~~server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 27 Sep 2008 06:14:11 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt_+_cosmologic.de] I just need to make a correction regarding the sentence "2) using the iefpcm rather than pcm or cpcm. Has been demonstrated that the integral formalism bypass the problem" It is the COSMO boundary condition which yields the big improvement with respect to the outlying charges. This means that COSMO-PCM (C-PCM) already is raher insensitve to outlying charge, compared to normal D-PCM. It is true that IEFPCM (and S(S)VPE, which is identical with IEFPCM) are also rather insentive to the outlying charge, but this is because they are 95% like the earlier published COSMO. I already published on the outlying charge insensitivity in 1996 see: A. Klamt, V. Jonas: 'Treatment of the Outlying Charge in Continuum Solvation Models', J.Chem. Phys., 1996, 105, 9972-9981 Finally, as always, I like to emphasize that the COSMO-RS model (not just the COSMORS keyword in Gaussian03!!!) is the uch more realistic description of solvents. Andreas -- -------------------------------------------------------------------------- Dr. habil. 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 -------------------------------------------------------------------------- Please note our COSMO-RS Symposium in 2009 (For details see: http://www.cosmologic.de/Symposium/symposium.html) From owner-chemistry@ccl.net Sat Sep 27 03:56:00 2008 From: "Michel PETITJEAN michel.petitjean/a\cea.fr" To: CCL Subject: CCL: Connolly Surfaces Message-Id: <-37812-080926211641-15828-Jdf3535fKncPWxBbyudtVA__server.ccl.net> X-Original-From: "Michel PETITJEAN" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Sat, 27 Sep 2008 02:08:52 +0200 MIME-Version: 1.0 Sent to CCL by: "Michel PETITJEAN" [michel.petitjean(~)cea.fr] For a null probe radius (i.e. van der Waals surfaces), ASV does it for = free. Moreover, it handles analytically intersections of more than 3 spheres. http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#ASV Michel Petitjean, DSV/iBiTec-S/SB2SM (CNRS URA 2096), CEA Saclay, bat. 528, 91191 Gif-sur-Yvette Cedex, France. Phone: +331 6908 4006 / Fax: +331 6908 4007 E-mail: michel.petitjean-x-cea.fr http://petitjeanmichel.free.fr/itoweb.petitjean.spheres.html -------- Message d'origine-------- De: Oscar Odio odio__imre.oc.uh.cu [mailto:owner-chemistry-x-ccl.net] Date: ven. 26/09/2008 17:55 =C0: Michel PETITJEAN Objet : CCL: Connolly Surfaces =20 Sent to CCL by: "Oscar Odio" [odio~!~imre.oc.uh.cu] Hello, CCLers: Could you tell me what softwares (better if they are free) can calculate Connolly surfaces? Thanks in advance From owner-chemistry@ccl.net Sat Sep 27 12:55:02 2008 From: "Steven Baker sdb034*o*latech.edu" To: CCL Subject: CCL: Boron Carbide Structure Message-Id: <-37813-080926163602-22209-AxwW0lPcefvwQOuucvsVgg_._server.ccl.net> X-Original-From: "Steven Baker" Date: Fri, 26 Sep 2008 16:35:58 -0400 Sent to CCL by: "Steven Baker" [sdb034,,latech.edu] Hello... /i know b4c is Rhombohedral with space group of r-3m but I am unclear what the coordinates are to build this crystal in Materials Studio. I am requesting either the coordinates or even better an input file. Thanks Steve Baker From owner-chemistry@ccl.net Sat Sep 27 16:40:00 2008 From: "Chunhui Li baotogo2004|-|gmail.com" To: CCL Subject: CCL: software for predicting chemical environmental fate Message-Id: <-37814-080927163740-4648-lOoBmwHePe0LzTpODSHIFQ!^!server.ccl.net> X-Original-From: "Chunhui Li" Date: Sat, 27 Sep 2008 16:37:37 -0400 Sent to CCL by: "Chunhui Li" [baotogo2004]|[gmail.com] Dear All: I am looking for software (either free or not) which can predict the chemical partition between different compartments in the environment. All I know so far is the EPIWIN fugacity model. and also, I really appreciate if anyone can point me some nice review papers about these models. Thanks in advance! Lily From owner-chemistry@ccl.net Sat Sep 27 20:15:00 2008 From: "David Gallagher gallagher.da ~ gmail.com" To: CCL Subject: CCL: software for predicting chemical environmental fate Message-Id: <-37815-080927200751-15910-LiNnJljaR6JbBZf5SHWukg(0)server.ccl.net> X-Original-From: David Gallagher Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Sat, 27 Sep 2008 17:07:36 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da++gmail.com] Hi Lily, Not sure if this is what you are looking for, but there was a review of computational methods and examples of some software packages for predicting environmentally important properties (including fate) at the spring ACS in New Orleans. Slides from the talk are posted at http://cacheresearch.com/presentations.html . David Gallagher CACheReseach.com At 01:37 PM 9/27/2008, Chunhui Li baotogo2004|-|gmail.com wrote: >Sent to CCL by: "Chunhui Li" [baotogo2004]|[gmail.com] >Dear All: > >I am looking for software (either free or not) which can predict the >chemical partition between different compartments in the >environment. All I know so far is the EPIWIN fugacity model. and >also, I really appreciate if anyone can point me some nice review >papers about these models. Thanks in advance! > >Lily