From pittertschat@edvz.sbg.ac.at Tue Jan 2 03:59:46 1996 Received: from dsb835.edvz.sbg.ac.at for pittertschat@edvz.sbg.ac.at by www.ccl.net (8.6.10/950822.1) id DAA28599; Tue, 2 Jan 1996 03:50:20 -0500 Date: Tue, 2 Jan 1996 03:50:20 -0500 Message-Id: <199601020850.DAA28599@www.ccl.net> Received: from DCHE27.CHE.sbg.ac.at by dsb835.edvz.sbg.ac.at (MX V4.1 VAX) with SMTP; Tue, 02 Jan 1996 09:49:58 MEZ X-Sender: pittertschat@edvz.sbg.ac.at X-Mailer: Windows Eudora Pro Version 2.1.2 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@www.ccl.net From: Klaus Pittertschatscher Subject: CCL:reactivity parameters Dear netters, I would like to know the full name of this Journal=20 "Theor. Comput. Chem." and where it is, to look into it. There is an article printed from S.H.Hilal "The calculation of physical properties of organic molecules using SPARC". Perhaps sombody knows this topic? Many thanks. Sincerely, Klaus Klaus Pittertschatscher;e-mail Pittertschat@edvz.sbg.ac.at=20 University of Salzburg (Austria), Department of Chemistry and Biochemistry;Hellbrunnerstra=DFe 34, A-5020 Salzburg From PUCHTA@anorganik.chemie.uni-erlangen.de Tue Jan 2 05:59:47 1996 Received: from faui45.informatik.uni-erlangen.de for PUCHTA@anorganik.chemie.uni-erlangen.de by www.ccl.net (8.6.10/950822.1) id FAA29087; Tue, 2 Jan 1996 05:45:02 -0500 Received: from kraftwerk.chemie.uni-erlangen.de (kraftwerk.chemie.uni-erlangen.de [131.188.121.211]) by uni-erlangen.de with ESMTP id LAA24363 (8.6.12/7.4f-FAU); for ; Tue, 2 Jan 1996 11:44:43 +0100 Received: from KRAFTWERK/MAILQUEUE by kraftwerk.chemie.uni-erlangen.de (Mercury 1.21); 2 Jan 96 11:44:25 +0100 Received: from MAILQUEUE by KRAFTWERK (Mercury 1.21); 2 Jan 96 11:44:03 +0100 From: "Ralph Puchta" Organization: Institut fuer Anorganische Chemie To: chemistry@www.ccl.net Date: Tue, 2 Jan 1996 11:43:56 +0100 Subject: mime and mol2 Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: <1C50B2950A4@kraftwerk.chemie.uni-erlangen.de> Dear CCl-Users, I read in a discussion some times ago that one asked, what has happend to two formats. One was called "chemical mime", the other was "mol2". Now I wonder, what are these formats good for, which program creates this formates, which can handle it. Is any one able to send me an example. Are they still supported. Thank you very much. If anything interesting will reach me, I will poste a summary. Ralph Puchta Puchta@anorganik.chemie.uni-erlangen.de From owner-chemistry@ccl.net Tue Jan 2 06:29:48 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id GAA29294; Tue, 2 Jan 1996 06:22:44 -0500 Received: from AWIUNI11.EDVZ.UniVie.AC.AT for 52MODIR@ferdowsi.mche.or.ir by bedrock.ccl.net (8.7.1/950822.1) id GAA27716; Tue, 2 Jan 1996 06:22:36 -0500 (EST) From: <52MODIR@ferdowsi.mche.or.ir> Received: from pars.ipm.ac.ir by AWIUNI11.EDVZ.UniVie.AC.AT (IBM VM SMTP V2R2) with TCP; Tue, 02 Jan 96 12:21:24 MEZ Received: from molavi.mche.or.ir by pars.ipm.ac.ir with SMTP (5.65/1.2-eef) id AA02309; Tue, 2 Jan 96 14:47:47 +0305 Received: from [194.165.4.21] by mche.or.ir with SMTP (5.65/1.2-eef) id AA01735; Sun, 31 Dec 95 18:53:14 +0330 Received: from FERDOWSI/SpoolDir by ferdowsi.mche.or.ir (Mercury 1.13); Sun, 31 Dec 95 18:29:26 +330 Received: from SpoolDir by FERDOWSI (Mercury 1.13); Sun, 31 Dec 95 18:28:05 +330 Organization: M.C.H.E. To: chemistry@ccl.net Date: Sun, 31 Dec 1995 18:27:58 +330 Subject: chemistry Priority: normal X-Mailer: Pegasus Mail v3.22 Message-Id: <18973167E@ferdowsi.mche.or.ir> what are inactive ingradiantes of effervesent vitamin c tablets what are the inactive additives of effervesent vitamin c tablets? From owner-chemistry@ccl.net Tue Jan 2 06:59:48 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id GAA29397; Tue, 2 Jan 1996 06:56:09 -0500 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id GAA27865; Tue, 2 Jan 1996 06:55:53 -0500 (EST) Received: from cscmgb.cc.ic.ac.uk (actually host sg1.cc.ic.ac.uk) by punch.ic.ac.uk with SMTP (PP); Tue, 2 Jan 1996 11:55:35 +0000 Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id LAA11136; Tue, 2 Jan 1996 11:55:31 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 2 Jan 1996 11:55:42 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa, Henry) Subject: Re: CCL:mime and mol2 >Dear CCl-Users, > >I read in a discussion some times ago that one asked, what has happend to >two formats. One was called "chemical mime", the other was "mol2". Chemical MIME is NOT a format. In effect, its a list of formats with generally agreed MIME decriptors, so that people can exchange known formats on the Internet. A brief update on where the standards process for chemical MIME has reached. The IETF is still debating whether and how new "top level" MIME types should be ratified. Meanwhile, IUPAC has formed a small working party to write a formal proposal. The deadline is around June 1996. This will then be presented to the "CPEP, the Committee on Printed and Electronic Publications" at its inaugural meeting this summer. When a draft of the working party report is ready, I will post it to this forum. Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora Pro 2.1.3; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa/ From yu@infiniti.wavefun.com Tue Jan 2 16:14:55 1996 Received: from volvo.wavefun.com for yu@infiniti.wavefun.com by www.ccl.net (8.6.10/950822.1) id QAA05318; Tue, 2 Jan 1996 16:05:14 -0500 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA00448; Tue, 2 Jan 96 13:05:24 -0800 Received: from infinity.wavefun.com(198.147.95.8) by volvo.wavefun.com via smap (V1.3) id sma000443; Tue Jan 2 13:04:58 1996 Received: by infiniti.wavefun.com (931110.SGI/930416.SGI.AUTO) for Huang@wavefun.com id AA17075; Tue, 2 Jan 96 08:12:37 -0800 From: "Jianguo Yu" Message-Id: <9601020812.ZM17073@infiniti.wavefun.com> Date: Tue, 2 Jan 1996 08:12:32 -0800 Reply-To: yu@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: NMILLS@Trinity.Edu, CHEMISTRY@www.ccl.net Subject: Re: antimony parameters Cc: Huang@wavefun.com Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 This is a response to Nance Mills' request about Sb parameter: AM1 has no antimony parameters. And in my knowledge, nobady will do AM1 parameterizations anymore. But PM3 do have Sb parameters. Dr. Steward has parameterized almoust all main group elemets on PM3 and we continue to parameterize PM3 for transition metals (PM3(TM)). If you need more details, please contact our technical support staff (support@wavefun.com). Jianguo Yu -- +-----------------------+------------------+-------------------------+ |Jianguo Yu, Ph.D. | ______________ | E-Mail: yu@wavefun.com | |Computational Chemist | \ _________ / | Phone: (714)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (714)955-2118 | |18401 Von Karman | \ \\\\\/ | "The doctrines observe | |Suite 370 | \ \\/ | nature" | |Irvine, CA 92715 | \/ | Lao-tzu (604-531 B.C.)| +-----------------------+------------------+-------------------------+ From owner-chemistry@ccl.net Tue Jan 2 16:28:37 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id QAA05331; Tue, 2 Jan 1996 16:07:59 -0500 Received: from volvo.wavefun.com for huang@mazda.wavefun.com by bedrock.ccl.net (8.7.1/950822.1) id QAA03743; Tue, 2 Jan 1996 16:07:48 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@ccl.net id AA00481; Tue, 2 Jan 96 13:08:03 -0800 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma000455; Tue Jan 2 13:07:43 1996 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:CHEMISTRY@ccl.net id AA04306; Tue, 2 Jan 96 08:55:40 -0800 From: "Wayne Huang" Message-Id: <9601020855.ZM4304@mazda.wavefun.com> Date: Tue, 2 Jan 1996 08:55:40 -0800 In-Reply-To: jmiller@SANDCASTLE.COSC.BROCKU.CA (Jack Martin Miller) "CCL:Semi-empirical programs for teaching" (Dec 19, 9:40am) References: Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: jmiller@SANDCASTLE.COSC.BROCKU.CA (Jack Martin Miller), CHEMISTRY@ccl.net Subject: Re: CCL:Semi-empirical programs for teaching Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Dec 19, 9:40am, Jack Martin Miller wrote: > Subject: CCL:Semi-empirical programs for teaching > > Can anyone recommend either free or low cost PC or Mac Semi-empirical > programs suitable for use in an advanced Organic Chemistry class in fourrth > year so that students can have their own copy of the program on their > computer at home? MacSpartan (PowerMac version) could do the job. It includes quantum mechanics (ab initio and semiempirical) and molecular mechanics methods. Its high-end graphics provides great visual teaching tools for organic chemistry. It prices at $299 (US & Canada academics). Along with it, Wavefunction also offers publications related to your purpose - teaching in organic chemistry: (1) Educational CD-ROM: "Visualization of chemical structures and reactions", (facusing on organic chemistry), by Tom Hehre, Lonnie Burke, Wayne Huang, Warren Hehre, 1995. (2) Self-guided Tutorial: "A MacSpartan Tutorial", Wavefunction, 1996. (3) Experiment book: "A Laboratory Book of Computational Organic Chemistry" by Warren Hehre, Wayne Huang & Alan Shusterman, 1996. For more information, check http://www.wavefun.com/MacSpartan.html --Wayne -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+