From chemistry-request@www.ccl.net Wed Mar 31 02:44:09 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA06405 Wed, 31 Mar 1999 02:44:08 -0500 (EST) Received: from joker.chem.york.ac.uk (joker.chem.york.ac.uk [144.32.180.41]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id CAA21870 for ; Wed, 31 Mar 1999 02:44:06 -0500 (EST) From: meike@joker.chem.york.ac.uk Received: (from meike@localhost) by joker.chem.york.ac.uk (AIX4.2/UCB 8.7/8.7) id IAA11886 for chemistry@ccl.net; Wed, 31 Mar 1999 08:41:44 +0100 (NFT) Date: Wed, 31 Mar 1999 08:41:44 +0100 (NFT) Message-Id: <199903310741.IAA11886@joker.chem.york.ac.uk> To: chemistry@ccl.net Subject: summer scools Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-MD5: zMW4Q+bNLlXLY/Zt/Hk6VA== Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id CAA06406 Dear all, I am looking for a good summer school in Theoretical Chemistry. It should give a broad background and not only deal with one specific method/program. If you know any webside or have experience with a good summer school i would appreciate your comments. Thank you very much, M. Reinhold From chemistry-request@www.ccl.net Wed Mar 31 09:14:20 1999 Received: from curie.syr.edu (curie.syr.edu [128.230.187.116]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA08387 Wed, 31 Mar 1999 09:14:18 -0500 (EST) Received: from syr.edu (curie.syr.edu [128.230.187.116]) by curie.syr.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id JAA07923 for ; Wed, 31 Mar 1999 09:19:22 -0500 (EST) Sender: desingh@syr.edu Message-ID: <37022EE9.D00FAE70@syr.edu> Date: Wed, 31 Mar 1999 09:19:22 -0500 From: Deepak Singh Organization: Dept. of Chem & Biochem, Syracuse University X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: Computational Chemistry List Subject: Helical wheel representations Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi folks, Does anyone know of any free software out there to construct helical wheel represenatations? Thanks Deepak. -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry & Biochemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@www.ccl.net Wed Mar 31 10:19:05 1999 Received: from mail.anrb.ru ([62.76.11.150]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA08841 Wed, 31 Mar 1999 10:18:51 -0500 (EST) Received: from mail.anrb.ru (PPRO200-ELF [62.76.11.200]) by mail.anrb.ru with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.1960.3) id HHVF3VSZ; Wed, 31 Mar 1999 21:07:40 +0500 Date: Wed, 31 Mar 1999 20:15:32 +0500 From: "Ilfir R. Ramazanov" X-Mailer: The Bat! (v1.036) S/N 7A2A2142 Reply-To: "Ilfir R. Ramazanov" Organization: Institute of Petrochemistry and Catalysis,Ufa,Russia Priority: Normal Message-ID: <19844.990331@anrb.ru> To: chemistry@www.ccl.net Subject: Download new 3D-Viewers for GAMESS, AMPAC, MOPAC... Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear colleagues, I am glad to offer you the series MS-DOS based 3D-viewers for GAMESS, AMPAC, MOPAC, MNDO on http://members.tripod.com/~ChemELF/ . These programs were created some years ago. So far they were useful to me and my colleagues in Ufa (Russia). I hope that these simple and fast tools will be attractive to you. About me: I am organometallist and the programming is my hobby. Visit http://members.tripod.com/~ChemELF/ and download it... Best regards, Ilfir R. Ramazanov, Ph. D., mailto:elf@anrb.ru Institute of Petrochemistry and Catalysis, Ufa, Russia. From chemistry-request@www.ccl.net Wed Mar 31 11:41:10 1999 Received: from mozart.us.es (mozart.us.es [150.214.145.57]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA09524 Wed, 31 Mar 1999 11:41:05 -0500 (EST) Message-Id: <199903311641.LAA09524@www.ccl.net> Received: by mozart.us.es (1.38.193.4/16.2) id AA09289; Wed, 31 Mar 1999 18:36:55 +0100 From: Jose Manuel Martinez Fernandez Subject: Yttrium semiempirical and/or MM computations To: CHEMISTRY@www.ccl.net Date: Wed, 31 Mar 1999 18:36:55 +0100 (WETDST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear netters, I would appreciate any reference to semiempirical or MM computations for systems including Yttrium atoms. Specifically, I'm interested in a complex containing a formal Y3+ ion. thanks in advance, josema __________________________________________________________ _ _ _ Jose Manuel Martinez Fernandez, Ph.D. _ _ Dept. de Quimica Fisica, Universidad de Sevilla _ _ Facultad de Quimica, SEVILLA 41012, SPAIN _ _ josema@mozart.us.es _ __________________________________________________________ From chemistry-request@www.ccl.net Tue Mar 30 04:35:26 1999 Received: from ct2.mpibpc.gwdg.de (ct2.mpibpc.gwdg.de [134.76.213.214]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA05838 Tue, 30 Mar 1999 04:35:22 -0500 (EST) Received: (from gkaeb@localhost) by ct2.mpibpc.gwdg.de (AIX4.2/UCB 8.7/8.7) id LAA14854; Tue, 30 Mar 1999 11:35:14 +0200 (MESZ) Date: Tue, 30 Mar 1999 11:35:14 +0200 (MESZ) From: Guenter Kaeb Message-Id: <199903300935.LAA14854@ct2.mpibpc.gwdg.de> To: chemistry@www.ccl.net Subject: vdW interactions in rare gas fluids Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-MD5: 0Kz4aQnuQJcl3mr8tqtJHA== Dear colleagues, I am currently studying vibrational relaxation of a high frequency oscillator (CO2) in supercritical Xe as a function of density (pressure) by means of MD simulation. Could anybody out there point me to some recent works on the evaluation of functional representations of van der Waals interactions between Xe or rare gas atoms in general (Lennard-Jones, etc.). If reviews are available, they are very welcome, as are works regarding the supercritical regime, in particular. Thanks in advance, and best wishes to all! Ciao, Guenter ============================================================================== = = = Dr. Guenter Kaeb = = Max-Planck-Institute of Biophysical Chemistry = = (Department 010: Spectroscopy and photochemical kinetics) = = Am Fassberg 11 = = D-37077 Goettingen = = = = Tel.: +49-551/201-1344 = = Fax: +49-551/201-1006 = = = = e-mail: gkaeb@gwdg.de = = = ============================================================================== From chemistry-request@www.ccl.net Tue Mar 30 09:01:49 1999 Received: from samson.nilu.no (samson.nilu.no [128.39.123.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA07616 Tue, 30 Mar 1999 09:01:48 -0500 (EST) Received: from afrodite.nilu.no (afrodite.nilu.no [128.39.66.2]) by samson.nilu.no (8.6.10/8.6.9) with ESMTP id QAA14518 for ; Tue, 30 Mar 1999 16:02:59 +0200 Received: from eshpc (eshpc.nilu.no [128.39.66.15]) by afrodite.nilu.no (8.6.12/8.6.12) with SMTP id QAA10398 for ; Tue, 30 Mar 1999 16:02:57 +0200 Message-ID: <000301be7ab5$b45fd080$0f422780@eshpc.nilu.no> Reply-To: "=?iso-8859-1?Q?Eldbj=F8rg_Sofie_Heimstad?=" From: "=?iso-8859-1?Q?Eldbj=F8rg_Sofie_Heimstad?=" To: Subject: Nucleophilic delocalizability; Superdelocalizability Date: Tue, 30 Mar 1999 15:25:20 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.1 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Members, Has anyone of you experience with calculation or extraction of atomic/molecular properties like Nucleophilic delocalizability or Superdelocalizability by use of MOPAC AM1? Thanks in advance, ######################################### Eldbjørg S. Heimstad NILU Norwegian Institute for Air Research The Polar Environmental Centre N-9296 Tromsø, Norway Tel. +47-77 75 03 75 Fax. +47-77 75 03 76 E-mail: Eldbjorg.Sofie.Heimstad@nilu.no Web: http://www.nilu.no ######################################### From chemistry-request@www.ccl.net Wed Mar 31 16:24:10 1999 Received: from pgh.nauticom.net (pgh.nauticom.net [198.190.226.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA11691 Wed, 31 Mar 1999 16:24:10 -0500 (EST) Received: from localhost (jkong1@localhost) by pgh.nauticom.net (8.8.7/8.8.7) with SMTP id QAA24233 for ; Wed, 31 Mar 1999 16:09:17 -0500 (EST) Date: Wed, 31 Mar 1999 16:05:09 -0500 (EST) From: Jing Kong X-Sender: jkong1@pgh.nauticom.net To: chemistry@www.ccl.net Subject: Q-Chem 1.2 is now available Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, This is to announce that Q-Chem 1.2 is being shipped out to our customers. In addition to improved robustness, the added new features include analytical second derivatives for CIS theory, Coulomb-attenuated (CASE) calculations and geometry optimization with general constraints. Q-Chem is a new electronic structure molecular modeling program. Its developers, which now include Prof. John Pople, have been very successful at developing algorithms that improve the speed and accuracy of calculations and extend the boundary of first-principles quantum-mechanical computations to much larger systems than were previously accessible. More information about the company and its software is available at http://www.q-chem.com. With best wishes, Jing **** Jing Kong, Ph.D., Chief Scientist, Q-Chem Inc. From chemistry-request@www.ccl.net Wed Mar 31 18:01:42 1999 Received: from ce.ifisicam.unam.mx (ce.fis.unam.mx [132.248.33.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA14096 Wed, 31 Mar 1999 18:01:41 -0500 (EST) Received: (from ramon@localhost) by ce.ifisicam.unam.mx (8.7.1/8.7.1) id RAA03531 for CHEMISTRY@www.ccl.net; Wed, 31 Mar 1999 17:00:04 -0800 (PST) From: Ramon Garduno Message-Id: <199904010100.RAA03531@ce.ifisicam.unam.mx> Subject: CONGEN VISUALIZATION... To: CHEMISTRY@www.ccl.net (CCL POST MSG) Date: Wed, 31 Mar 1999 17:00:03 PST X-Mailer: Elm [revision: 212.2] Dear CONGEN users. Since I do not want to re-invent the wheel, I wonder if anyone of you has succeded in programming something similar to "diris" and "sphrgb", the visualization programs found in CONGEN by Prof. Robert Bruccoleri, so that they will work under the operating systems of IRIX 6.2 or higher. I will appreciate if you send your replies to my email address. Much obliged, Ramon Garduno -- "...De los 260 musculos que tiene el cuerpo humano, el mas dificil de mantener en forma es el corazon...." ___________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics CENTRO DE CIENCIAS FISICAS | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | Apdo. Postal 48-3 | VOICE: +52(5)6227749 ; +52(73)291749 62251 Cuernavaca, Morelos | +52(73)111611 & +52(73)175388 MEXICO | FAX: +52(5)6227775 & +52(73)291775 | +52(73)173077 ___________________________________EOF ____________________________________ From chemistry-request@www.ccl.net Wed Mar 31 19:07:17 1999 Received: from curie.syr.edu (curie.syr.edu [128.230.187.116]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA14499 Wed, 31 Mar 1999 19:07:13 -0500 (EST) Received: from syr.edu (curie.syr.edu [128.230.187.116]) by curie.syr.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id TAA10693 for ; Wed, 31 Mar 1999 19:11:12 -0500 (EST) Sender: desingh@syr.edu Message-ID: <3702B9A0.DDFE0230@syr.edu> Date: Wed, 31 Mar 1999 19:11:12 -0500 From: Deepak Singh Organization: Dept. of Chem & Biochem, Syracuse University X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: Computational Chemistry List Subject: ligand Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit This is for all the protein modeling guys out there. I have been doing some homology based modeling on a trans-membrane protein with a covalently bound ligand. Till now I have almost always included the ligand from the start. Is that the right tactic or does docking it manually using distance geometry constraints give superior results. If someone can answer this questions satisfactorily drinks are one me!! Regards Deepak. -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry & Biochemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin **********************************************************************