From Darren.Andrews@man.ac.uk Mon Jan 29 08:08:18 1996 Received: from nessie.mcc.ac.uk for Darren.Andrews@man.ac.uk by www.ccl.net (8.6.10/950822.1) id IAA21197; Mon, 29 Jan 1996 08:04:32 -0500 Received: from [130.88.12.235] (actually femt03.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Mon, 29 Jan 1996 12:52:29 +0000 X-Sender: mbcdpa@nessie.mcc.ac.uk Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 29 Jan 1996 12:55:40 +0000 To: chemistry@www.ccl.net From: Darren.Andrews@man.ac.uk (Darren Andrews) Subject: AM1 Parameters for Sulphur Does anybody know of an AM1 Parametrisation of Sulphur? Darren Andrews. University of Manchester, Department of Chemistry, Oxford road, Manchester. M13 9PL. Darren.Andrews@man.ac.uk Tel: 0161 275 4699. Fax: 0161 275 4598. From belletem@ERE.UMontreal.CA Mon Jan 29 09:23:19 1996 Received: from harfang.CC.UMontreal.CA for belletem@ERE.UMontreal.CA by www.ccl.net (8.6.10/950822.1) id JAA22144; Mon, 29 Jan 1996 09:18:13 -0500 Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by harfang.CC.UMontreal.CA with ESMTP id JAA06792 (8.6.11/IDA-1.6); Mon, 29 Jan 1996 09:17:20 -0500 Received: from tornade.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id JAA11928; Mon, 29 Jan 1996 09:17:19 -0500 Received: by tornade.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id JAA06332; Mon, 29 Jan 1996 09:17:18 -0500 Date: Mon, 29 Jan 1996 09:17:17 -0500 (EST) From: Belletete Michel Subject: Re: CCL:AM1 Parameters for Sulphur To: Darren Andrews cc: chemistry@www.ccl.net In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 29 Jan 1996, Darren Andrews wrote: > Date: Mon, 29 Jan 1996 12:55:40 +0000 > From: Darren Andrews > To: chemistry@www.ccl.net > Subject: CCL:AM1 Parameters for Sulphur > > Does anybody know of an AM1 Parametrisation of Sulphur? > > > Darren Andrews. > > University of Manchester, > Department of Chemistry, > Oxford road, > Manchester. > M13 9PL. > > Darren.Andrews@man.ac.uk > > Tel: 0161 275 4699. > Fax: 0161 275 4598. > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: Darren.Andrews@man.ac.uk > -- Original Sender From: Address: Darren.Andrews@man.ac.uk > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > The AMPAC and HYPERCHEM softwares provide AM1 calculations with Sulfur parameterization. Dr. Michel Belletete Universite de Montreal Quebec, Canada From WORSNOP@chem1.chem.dal.ca Mon Jan 29 10:08:24 1996 Received: from Snoopy.UCIS.Dal.Ca for WORSNOP@chem1.chem.dal.ca by www.ccl.net (8.6.10/950822.1) id KAA23009; Mon, 29 Jan 1996 10:07:21 -0500 Received: from chem1.chem.dal.ca (CHEM1.Chem.Dal.Ca [129.173.17.47]) by Snoopy.UCIS.Dal.Ca (8.6.9/8.6.6) with SMTP id LAA03132 for ; Mon, 29 Jan 1996 11:07:20 -0400 Received: from CHEM1/MERCURYQUEUE by chem1.chem.dal.ca (Mercury 1.13); Mon, 29 Jan 96 11:07:20 -0400 Received: from MERCURYQUEUE by CHEM1 (Mercury 1.13); Mon, 29 Jan 96 11:07:09 -0400 From: "WORSNOP KENT" To: chemistry@www.ccl.net Date: Mon, 29 Jan 1996 11:07:00 AST Subject: CCL: Mopac 7.0 under AIX 3.2.5 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: I have recently acquired a copy of mopac 7.0 off of the World Wide Web. I compiled it on a RS6000 355 running AIX 3.2.5 and Fortran 90. The log of the compilation says that everything has compiled correctly. However when I try to run a job I get the message: Segmentation fault (core dumped) I am wondering if anyone else has encountered the problem and/or knows a way to fix it. Thanks, Kent Worsnop (kent@is.dal.ca) Graduate Student Dept. of Chemistry Dalhousie University From JERICKSON@DOWELANCO.COM Mon Jan 29 10:53:20 1996 Received: from ELINET1.DOWELANCO.COM for JERICKSON@DOWELANCO.COM by www.ccl.net (8.6.10/950822.1) id KAA24125; Mon, 29 Jan 1996 10:48:17 -0500 From: Date: Mon, 29 Jan 1996 10:47:34 -0500 (EST) To: CHEMISTRY@www.ccl.net Message-Id: <960129104734.bd61@DOWELANCO.COM> Subject: AM1 Parameters for Sulphur > Does anybody know of an AM1 Parametrisation of Sulphur? Darren, the reference is: M.J.S. DEWAR, Y-C YUAN, INORGANIC CHEMISTRY, 29, 3881:3890, (1990) Jon Erickson jerickson@dowelanco.com From mencarel@serifos.caspur.it Mon Jan 29 11:23:24 1996 Received: from serifos.caspur.it for mencarel@serifos.caspur.it by www.ccl.net (8.6.10/950822.1) id LAA24628; Mon, 29 Jan 1996 11:10:05 -0500 Received: by serifos.caspur.it; id AA11786; Mon, 29 Jan 1996 17:06:09 +0100 Date: Mon, 29 Jan 1996 17:06:08 +0100 (MET) From: Paolo Mencarelli To: Darren Andrews Cc: chemistry@www.ccl.net Subject: Re: CCL:AM1 Parameters for Sulphur In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 29 Jan 1996, Darren Andrews wrote: > Does anybody know of an AM1 Parametrisation of Sulphur? > > > Darren Andrews. > The AM1 parameters for sulphur were published by Dewar in 1990: Dewar, M.J.S.; Yuan, Y. Inorg. Chem. 1990, 29, 3881-3890. Regards, Paolo Mencarelli ================================================= Dr. Paolo Mencarelli Dipartimento di Chimica - Universita' La Sapienza P.le Aldo Moro, 2 - 00185 Rome - Italy E-mail: p.mencarelli@caspur.it ================================================= From Jeffrey.Gosper@brunel.ac.uk Mon Jan 29 12:53:22 1996 Received: from monge.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.6.10/950822.1) id MAA26557; Mon, 29 Jan 1996 12:36:59 -0500 Received: from chem-pc-18.brunel.ac.uk by monge.brunel.ac.uk with SMTP (PP) id <29021-0@monge.brunel.ac.uk>; Mon, 29 Jan 1996 16:07:44 +0000 Date: Mon, 29 Jan 1996 16:07:42 GMT From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: WWW page on Re_View and molecular animations To: chemistry@www.ccl.net, ORGCHEM@EXTREME.CHEM.RPI.EDU, chem-education@mailbase.ac.uk Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear colleagues, I am pleased to announce that a WWW page has been setup to support my program Re_View as well as provide a range of information of relevance to molecular animations in general. If your not aware Re_View, it's a Windows program that enables the visualization and analysis of dynamic reaction data such as conformational analysis, reaction pathways, vibrational modes, etc. I find it very useful both in research (particularly in examining MOPAC outputs) and in teaching undergraduates about such data. The site provides general information about the program, a free demonstration version of Re_View, a number of example molecular animations/simulations (both a coordinates and as movies), pointers to other relevant pages, and also a program that aids in the analysis of MOPAC IRC calculations. Please take a look at the site and if you feel that you have information and/or a WWW page that should be included please let me know. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http2.brunel.ac.uk:8080/~castjjg \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From wallacei@delta.newi.ac.uk Mon Jan 29 13:23:22 1996 Received: from delta for wallacei@delta.newi.ac.uk by www.ccl.net (8.6.10/950822.1) id NAA27178; Mon, 29 Jan 1996 13:08:46 -0500 From: Date: Mon, 29 Jan 1996 18:07:28 +0100 Message-Id: <96012918072792@delta.newi.ac.uk> To: CHEMISTRY@www.ccl.net Subject: CIS calc with Gaussian 94. X-VMS-To: SMTP%"CHEMISTRY@www.ccl.net" Dear all, I have carried out a CIS STO-3G cal on Gaussian 94. The output gave atomic charges and dipole moments of the ground state. How di I get the same but for the lowest excited singlet state. Iori Wallace From bruno@copssg.univ-lyon1.fr Mon Jan 29 13:53:22 1996 Received: from copssg.univ-lyon1.fr for bruno@copssg.univ-lyon1.fr by www.ccl.net (8.6.10/950822.1) id NAA28096; Mon, 29 Jan 1996 13:42:17 -0500 Received: by copssg.univ-lyon1.fr (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@www.ccl.net id TAA23952; Mon, 29 Jan 1996 19:38:09 +0100 From: "Bruno Fong-Ponne" Message-Id: <9601291938.ZM23950@copssg.univ-lyon1.fr> Date: Mon, 29 Jan 1996 19:38:09 +0100 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: BOSS parameters for fluorine Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi all, I am looking for OPLS parameters for F of trifluoroacetic group. Does anybody know how can I calculate them . All references are welcome. Regards, Bruno Fong-Ponne -- Bruno Fong-Ponne LCOPS - bat 305 Universite Claude Bernard tel (+33) 72 43 11 39 43 BD du 11 novembre 1918 fax (+33) 72 43 81 36 F-69622 Villeurbanne e-mail bruno@copssg.univ-lyon1.fr