From chemistry-request@server.ccl.net Wed Jan 2 02:19:23 2002 Received: from mailrelay.netcologne.de ([194.8.194.96]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g027JNS07859 for ; Wed, 2 Jan 2002 02:19:23 -0500 Received: from cosmologic.de (dial-213-168-73-186.netcologne.de [213.168.73.186]) by mailrelay.netcologne.de (8.11.6/8.11.6) with ESMTP id g027Ile03253; Wed, 2 Jan 2002 08:18:47 +0100 (MET) Message-ID: <3C32B4B1.FE1E571D@cosmologic.de> Date: Wed, 02 Jan 2002 08:20:17 +0100 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (Win98; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: Teodorico Ramalho CC: chemistry@ccl.net Subject: Re: CCL:prediction of DeltaG (solv) from octanol References: <002301c19007$e5f82420$8ce9fea9@usuario> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit DeltaG(solv) of almost any molecule in any solvent can be calculted with COSMO-RS/COSMOtherm. Gaussian98_A11 can write .cosmo files, which can be used as input for COSMOtherm. COSMOtherm then calculates the solvation thermodynamics from the COSMO polarization charge densities of solvents and solutes. A demo version of COSMOtherm can be ordered from info@cosmologic.de. Andreas > Teodorico Ramalho schrieb: > > Hi CCL's, > > I would like of make solvation calculation utilised PCM model with G98w, OCTANOL 1. This solvent is not defined to this > type calculation. I used keyword: EPS to define dielectric constant and RSOLV to define solvent radius of ocatanol. However, > the DeltaG (solv) no was calculed. Anybory know how I make to obtain DeltaG (solv) to some molecules in octanol with pcm model > from G98 rev A11. > > Thank you for help me. > > With kind regards, > > Teodorico C. Ramalho. -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: 49-2171-73168-1 Fax: ...-9 e-mail: andreas.klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Wed Jan 2 21:02:37 2002 Received: from rilke.sci.ccny.cuny.edu ([134.74.52.154]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0322bS05441 for ; Wed, 2 Jan 2002 21:02:37 -0500 Received: (from themis@localhost) by rilke.sci.ccny.cuny.edu (8.8.8/8.8.7) id UAA32281 for chemistry@ccl.net; Wed, 2 Jan 2002 20:54:35 -0500 (EST) Date: Wed, 2 Jan 2002 20:54:35 -0500 (EST) From: Themis Lazaridis Message-Id: <200201030154.UAA32281@rilke.sci.ccny.cuny.edu> To: chemistry@ccl.net Subject: quarter inch tapes Does anybody remember those quarter inch tapes we used for backups 10 years ago? Well, I have some useful material on some of those but no tape drive. I don't even think they are being made any more. Does anybody know if there is some kind of service that extracts data from such old tapes? Thanks and HNY, -- Themis Lazaridis Assistant Professor phone (212) 650-8364 Department of Chemistry fax (212) 650-6107 City College of CUNY email: themis@sci.ccny.cuny.edu Convent Avenue & 138th St. http://www.sci.ccny.cuny.edu/~themis New York, NY 10031 http://blakey.sci.ccny.cuny.edu