From Jeffrey.Gosper@brunel.ac.uk Fri Nov 8 03:12:00 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.8.2/950822.1) id DAA26369; Fri, 8 Nov 1996 03:11:53 -0500 (EST) Received: from dialup-128-01.brunel.ac.uk by etamin.brunel.ac.uk with SMTP (PP); Fri, 8 Nov 1996 08:11:39 +0000 Date: Fri, 8 Nov 1996 08:09:11 PST From: Jeffrey Gosper Subject: New parameters for PSI88 To: CHEMISTRY@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Has anyone updated PSI88 such that it can handle the range of atoms supported by MOPAC93? If so could you please advise me on how to update PSI88 in this fashions. Thanks /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ 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://www.brunel.ac.uk/~castjjg Re_View's home page (molecular animations or Chem-4D): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From teuler@idris.fr Fri Nov 8 07:12:02 1996 Received: from lumiere.idris.fr for teuler@idris.fr by www.ccl.net (8.8.2/950822.1) id GAA27370; Fri, 8 Nov 1996 06:38:57 -0500 (EST) Received: from mira.idris.fr (teuler@mira.idris.fr [130.84.12.100]) by lumiere.idris.fr (8.8.2/8.8.0) with ESMTP id MAA17027 for ; Fri, 8 Nov 1996 12:38:53 +0100 Received: (from teuler@localhost) by mira.idris.fr (8.8.2/8.8.2) id MAA67354; Fri, 8 Nov 1996 12:38:51 +0100 Message-Id: <199611081138.MAA67354@mira.idris.fr> X-Mailer: exmh version 1.6.7 5/3/96 To: CHEMISTRY@www.ccl.net Subject: Seeking semi-empirical parameters for the element Ca Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Fri, 08 Nov 96 12:38:51 +0100 From: Jean-marie Teuler Dear netters, There was recently a question (and an answer) on this list for references to parameters for element Mg to be used with Mopac. One of my users has the same question regarding element Ca. Are there any published semi-empirical parameters for calcium ? Truly, /--------------------------------------------------------\ | Jean-Marie Teuler | | | CNRS-IDRIS | Messagerie : teuler@idris.fr | | Batiment 506 | | | B.P. 167 | | | 91403 Orsay Cedex | | | France | Telecopie : (33) (1) 69.85.37.75 | \--------------------------------------------------------/ From yu@infiniti.wavefun.com Fri Nov 8 11:12:05 1996 Received: from volvo.wavefun.com for yu@infiniti.wavefun.com by www.ccl.net (8.8.2/950822.1) id LAA28552; Fri, 8 Nov 1996 11:02:45 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA12287; Fri, 8 Nov 96 08:04:05 -0800 Received: from infiniti.wavefun.com(198.147.95.8) by volvo.wavefun.com via smap (V1.3) id sma012284; Fri Nov 8 08:03:57 1996 Received: by infiniti.wavefun.com (931110.SGI/930416.SGI.AUTO) for @volvo.wavefun.com:teuler@idris.fr id AA05737; Fri, 8 Nov 96 08:01:54 -0800 From: "Jianguo Yu" Message-Id: <9611080801.ZM5735@infiniti.wavefun.com> Date: Fri, 8 Nov 1996 08:01:48 -0800 Reply-To: yu@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Re: Semi-empirical parameters for Ca Cc: teuler@idris.fr, huang@wavefun.com Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Nov 8, 12:38pm, Jean-marie Teuler wrote: > Subject: CCL:M:Seeking semi-empirical parameters for the element Ca > Dear netters, > > There was recently a question (and an answer) on this list for references to > parameters for element Mg to be used with Mopac. > > One of my users has the same question regarding element Ca. > > Are there any published semi-empirical parameters for calcium ? > > Truly, > > /--------------------------------------------------------\ > | Jean-Marie Teuler | | > | CNRS-IDRIS | Messagerie : teuler@idris.fr | > | Batiment 506 | | > | B.P. 167 | | > | 91403 Orsay Cedex | | > | France | Telecopie : (33) (1) 69.85.37.75 | > \--------------------------------------------------------/ > I have optimized the Ca parameters based on PM3. The parameters is in WAVEFUNCTION, INC.'s FTP site. If you want more details about this, please contact us. Regards! 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 92612 | \/ | Lao-tzu (604-531 B.C.)| +-----------------------+------------------+-------------------------+ From linaras@UMDNJ.EDU Fri Nov 8 12:12:05 1996 Received: from njmsa.UMDNJ.EDU for linaras@UMDNJ.EDU by www.ccl.net (8.8.2/950822.1) id MAA29103; Fri, 8 Nov 1996 12:07:52 -0500 (EST) Message-Id: <199611081707.MAA29103@www.ccl.net> Received: by njmsa.UMDNJ.EDU (1.37.109.16/16.2) id AA070442869; Fri, 8 Nov 1996 12:07:49 -0500 From: Charilaos Linaras Subject: Energy of Solvation for Proteins To: CHEMISTRY@www.ccl.net Date: Fri, 8 Nov 1996 12:07:48 -0500 (EST) X-Mailer: ELM [version 2.4 PL25] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, I would like to have your suggestions on any existing programs for the calculation of the energy of solvation of proteins. Thank you in advance, Harry E. Linaras, Department of Chemical Engineering, New Jersey Institute of Technology and Department of Pharmacology and Physiology, UMD-NJ, New Jersey Medical School. From genghis@darkwing.uoregon.edu Fri Nov 8 12:16:50 1996 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.2/950822.1) id MAA29098; Fri, 8 Nov 1996 12:06:07 -0500 (EST) Received: (from genghis@localhost) by darkwing.uoregon.edu (8.7.6/8.7.3) id JAA02328; Fri, 8 Nov 1996 09:05:55 -0800 (PST) Date: Fri, 8 Nov 1996 09:05:55 -0800 (PST) From: Dale Braden To: cclpost Subject: G94 PRISM process failure Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Gaussian 94 users, I am trying to optimize the geometry of an organometallic radical anion-- the most pathological case ever known, so naturally I have encountered every computational error that G94 can produce. The one I can't figure out is "Main PRISM process failed!" which occurs during calculation of the SCF energy. Can anyone tell me what in tarnation this means, and any tricks I might try to get around it? Many thanks Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From robert@pauli.utmb.edu Fri Nov 8 15:12:04 1996 Received: from nmr.utmb.edu for robert@pauli.utmb.edu by www.ccl.net (8.8.2/950822.1) id OAA00161; Fri, 8 Nov 1996 14:41:09 -0500 (EST) Received: from pauli.utmb.edu by nmr.utmb.edu via SMTP (931110.SGI/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA13084; Fri, 8 Nov 96 13:43:58 -0600 Received: (from robert@localhost) by pauli.utmb.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id NAA24007; Fri, 8 Nov 1996 13:43:09 -0600 From: "Robert Fraczkiewicz" Message-Id: <9611081343.ZM24005@pauli.utmb.edu> Date: Fri, 8 Nov 1996 13:43:08 -0600 In-Reply-To: Charilaos Linaras "CCL:Energy of Solvation for Proteins" (Nov 8, 12:07pm) References: <199611081707.MAA29103@www.ccl.net> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net, Charilaos Linaras Subject: Re: CCL:Energy of Solvation for Proteins Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Nov 8, 12:07pm, Charilaos Linaras wrote: > Subject: CCL:Energy of Solvation for Proteins > Hi, > > I would like to have your suggestions on any existing > programs for the calculation of the energy of solvation > of proteins. > Thank you in advance, > Harry E. Linaras, Harry, Pogram FANTOM can do it. Check out this URL: http://www.hbcg.utmb.edu/faculty/braun/fm_home.html Best regards, Robert Fraczkiewicz University of Texas Medical Branch Galveston, TX 77555 From adrian@aer.nist.gov Fri Nov 8 16:12:12 1996 Received: from fs1.cam.nist.gov for adrian@aer.nist.gov by www.ccl.net (8.8.2/950822.1) id OAA00279; Fri, 8 Nov 1996 14:53:14 -0500 (EST) Received: from relay.nist.gov by fs1.cam.nist.gov (4.1/SMI-DDN) id AA21246; Fri, 8 Nov 96 14:53:06 EST Received: from aer.nist.gov by relay.nist.gov (4.1/SMI-3.2) id AA03579; Fri, 8 Nov 96 14:53:00 EST Received: by aer.nist.gov (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id OAA01523; Fri, 8 Nov 1996 14:39:54 -0500 From: "Adrian Roitberg" Message-Id: <9611081439.ZM1521@aer.nist.gov> Date: Fri, 8 Nov 1996 14:39:51 -0600 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: software/hardware problem. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello conetters; A weird question: Anyone out there trying to run Hyperchem 4.5 for Silicon Graphics on an SGI with any kind of Impact graphics card ? I need another shoulder to cry on ;-) Thanks adrian -- Adrian E. Roitberg ======================================================================== National Institute for | Phone: (301) 975-4469. Fax (301) 330-3447 Standards and Technology | E-mail : adrian@nist.gov Bioprocess Engineering Group | Building 222, A-353 | URL : http://www.chem.nwu.edu/~adrian Gaithersburg, MD 20899 | ======================================================================== From cccc@qc.chem.ualberta.ca Fri Nov 8 18:12:06 1996 Received: from bock.ucs.ualberta.ca for cccc@qc.chem.ualberta.ca by www.ccl.net (8.8.2/950822.1) id RAA01021; Fri, 8 Nov 1996 17:23:34 -0500 (EST) Received: from qc.chem.ualberta.ca by bock.ucs.ualberta.ca with ESMTP (8.6.5/UA) id PAA00162 for ; Fri, 8 Nov 1996 15:23:51 -0700 Received: (from cccc@localhost) by qc.chem.ualberta.ca (8.6.12/8.6.10) id PAA09189 for CHEMISTRY@www.ccl.net; Fri, 8 Nov 1996 15:22:03 -0700 Date: Fri, 8 Nov 1996 15:22:03 -0700 From: 3rd Canadian Computational Chemistry Conference Message-Id: <199611082222.PAA09189@qc.chem.ualberta.ca> To: CHEMISTRY@www.ccl.net Subject: 3rd Canadian Computational Chemistry Conference X-Sun-Charset: US-ASCII 3rd Canadian Computational Chemistry Conference 1997 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ First Announcement The Third Canadian Computational Chemistry Conference will take place July 19-23, 1997 at the University of Alberta in Edmonton. The conference is held every three years and is devoted to the practical and applied aspects of computational chemistry. The conference will consist of invited lectures and of poster presentations, planned so as to allow ample time for discussions. The previous conferences were held in: 0. Saskatoon (1989) 1. Sherbrooke (1991) 2. Kingston (1994) Make sure to reserve time for the third conference in the series! Further information may be obtained by inquiring at: cccc@qc.chem.ualberta.ca For the Organizing Committee, Ken Edgecombe Mariusz Klobukowski