From winn@tph10.tuwien.ac.at Mon Jun 13 05:25:38 1994 Received: from tph10.tuwien.ac.at for winn@tph10.tuwien.ac.at by www.ccl.net (8.6.4/930601.1506) id FAA05684; Mon, 13 Jun 1994 05:03:15 -0400 Message-Id: <199406130903.FAA05684@www.ccl.net> Received: by tph10.tuwien.ac.at (1.37.109.4/16.2) id AA02442; Mon, 13 Jun 94 11:03:45 +0200 From: Martyn Winn Subject: potential/polarisability of Hg2 To: chemistry@ccl.net Date: Mon, 13 Jun 94 11:03:44 METDST Organization: Institute for Theoretical Physics, TU Vienna, Austria. X-Mailer: ELM [version 2.3 PL11] I am looking for references to calculations of the potential energy curve and (pair) polarisability of mercury dimers. I am aware of Hay et al '76 who extrapolated from ab initio results of Zn2, but would like more recent/accurate results. I will summarise to the list iff requested. Cheers! m -- Martyn Winn Institut fuer Theoretische Physik, Technische Universitaet Wien, Wiedner Hauptstrasse 8-10, A-1040 Wien, Austria. Tel: +43 1 58801 5678 Fax: +43 1 567760 E-mail: winn@tph10.tuwien.ac.at From hreese@alchemy.chem.utoronto.ca Mon Jun 13 08:26:55 1994 Received: from alchemy.chem.utoronto.ca for hreese@alchemy.chem.utoronto.ca by www.ccl.net (8.6.4/930601.1506) id IAA06620; Mon, 13 Jun 1994 08:11:17 -0400 Received: from localhost (hreese@localhost) by alchemy.chem.utoronto.ca (8.6.4/8.6.4) id IAA11650; Mon, 13 Jun 1994 08:10:38 -0400 Date: Mon, 13 Jun 1994 08:10:38 -0400 From: Howard Reese Message-Id: <199406131210.IAA11650@alchemy.chem.utoronto.ca> To: CHEMISTRY@ccl.net, U51141@uicvm.uic.edu Subject: Re: CCL:WANTED HP Temperature Station Joe, You might want to talk with Walt Baase at the University of Oregon. He's in a similar predicament as yourself, but he's managed to keep things going by rebuilding the heating and cooling modules. He can probably give you some tips, but not any parts. His email address is walt@uoxray.uoregon.edu Good luck. From newhoir@duc.auburn.edu Mon Jun 13 10:25:42 1994 Received: from mallard.duc.auburn.edu for newhoir@duc.auburn.edu by www.ccl.net (8.6.4/930601.1506) id JAA08445; Mon, 13 Jun 1994 09:56:55 -0400 Received: by mallard.duc.auburn.edu (5.0/SMI-SVR4) id AA17985; Mon, 13 Jun 1994 08:54:55 +0600 Date: Mon, 13 Jun 1994 08:54:55 +0600 From: newhoir@duc.auburn.edu (Irene Newhouse) Message-Id: <9406131354.AA17985@mallard.duc.auburn.edu> To: chemistry@ccl.net Subject: 1 neg force constant but 2 neg frequencies Content-Length: 265 Has anyone ever had AMPAC put out 1 negative force constant in the force cons- tants (sorry!) section, but 2 negative frequencies in the analysis of the vi- brations section? What does it mean? (I can send the file to anyone interest- ed) Thanks! Irene Newhouse From raman@bioc01.uthscsa.edu Mon Jun 13 11:25:49 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.4/930601.1506) id KAA09226; Mon, 13 Jun 1994 10:41:04 -0400 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Mon, 13 Jun 1994 9:43:46 -0500 (CDT) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA17975; Mon, 13 Jun 94 09:41:26 CDT From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9406131441.AA17975@bioc01.uthscsa.edu> Subject: Re: CCL:WANTED HP Temperature Station To: U51141@uicvm.uic.edu (the X-Man) Date: Mon, 13 Jun 1994 09:41:25 -0500 (CDT) Cc: chemistry@ccl.net In-Reply-To: <94163.142441U51141@uicvm.uic.edu> from "the X-Man" at Jun 12, 94 02:24:41 pm X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1090 Joe: > a Hewlett-Packard 89101A (new model #89101-60001) Temperature Station > Well, we have one and were trying to fit it to a HP8452A spectrophotometer about 5 years ago. We did not succeed and instead broke the mount. We still have the unit intact and the parts might still be good. I will look into it if you are interested in salvaging parts to fix yours. Cheers -raman -- C.S.Raman UNIX Programming & Administration SPARC & SGI Systems raman@bioc01.uthscsa.edu - INTERNET Department of Biochemistry raman@mintaka.chpc.utexas.edu - CHPC UTHSCSA c.raman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From Patrick.Bultinck@rug.ac.be Mon Jun 13 11:27:04 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.4/930601.1506) id KAA09364; Mon, 13 Jun 1994 10:52:14 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA19418 (5.67b/IDA-1.5 for ); Mon, 13 Jun 1994 16:51:10 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA11139; Mon, 13 Jun 94 16:48:08 +0200 Date: Mon, 13 Jun 1994 16:48:08 +0200 (MET DST) From: Patrick Bultinck Subject: HardDisk for old HP To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 1223 Dear, I have seen postings regarding to Hardware questions on CCL before, and allthough I think our problem might be a little hard to solve I hope some of you can help me... We have a good XPS (ESCA) machine that is currently inoperative due to a Hard Disk problem. The computer is quite oldfashioned but we have people that program it better than a new one, but now our Hard Disk broke down !!! The computer is a 9836 (updated to 300 series though), with a HardDisk 9153B attached using the old HP ib 10833A connection. We were wondering if someone would have a tip or trick to help us attaching a non-hp more modern HardDisk to the computer. The disk may be as small as 20 MB (or even lower). Our interest goes towards some disk like the ones used for PC's. The cost for repair for the old disk is about 80000 Belgian Francs (2000 $) which we are not really willing to spend on this... So if any of you can help our XPS chaps in any, any, any way(they were already looking hungry at my 1 GB disk on my quantum-chemistry aimed RS6000 ,go|@@#@#mned !!!) feel free to drop me a note.. Thanks a lot, Patrick (in battle dress in front of my disk...) University of Ghent, Belgium Patrick.Bultinck@rug.ac.be From ipcakc@vigyan.iisc.ernet.in Mon Jun 13 13:25:44 1994 Received: from relay1.UU.NET for ipcakc@vigyan.iisc.ernet.in by www.ccl.net (8.6.4/930601.1506) id MAA11114; Mon, 13 Jun 1994 12:43:41 -0400 From: Received: from iisc.ernet.in by relay1.UU.NET with SMTP (rama) id QQwude04570; Mon, 13 Jun 1994 12:43:37 -0400 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA13929; Mon, 13 Jun 94 22:01:25 EDT Received: by vigyan.iisc.ernet.in (smail2.3) id AA13999; 13 Jun 94 21:56:56 EST (Mon) To: CHEMISTRY@ccl.net Subject: frequencies and zeropoint energies Date: 13 Jun 94 21:56:56 EST (Mon) Message-Id: <9406132156.AA13999@vigyan.iisc.ernet.in> Dear netters, Anyone can please provide me the zeropoint energies and vibrational frequencies for the following molecules 1. t-butane : (CH_3)_3C-H 2. t-butyl Radical : (CH_3)_3C at 6-31g** and 6-31g**/mp2 levels ? Thanks in advance V. Sreedhara Rao ipcakc@ipc.iisc.ernet.in From mwitten@chpc.utexas.edu Mon Jun 13 13:53:03 1994 Received: from morpheus for mwitten@chpc.utexas.edu by www.ccl.net (8.6.4/930601.1506) id NAA11254; Mon, 13 Jun 1994 13:05:24 -0400 From: Received: by morpheus (5.0/SMI-4.1) id AA16743; Mon, 13 Jun 1994 12:05:15 +0600 Date: Mon, 13 Jun 1994 12:05:15 +0600 Message-Id: <9406131705.AA16743@morpheus> To: CHEMISTRY@ccl.net Subject: URGENT QUESTION Content-Length: 1208 Question: I am interested in any help from anyone out there on the following subject. We have become an information gathering society. One of the areas of interest is the gathering of large databases of information. I was wondering if anyone out there might know of databases of biomedical information and how to access them. For example, GenBank, census data, databases of medical images, databases of population statistics, environmental toxicity data, dental data, etc. If you know of such data, would you please send me the following information: Name of Database: Is the database public or private: How to contact database or database owner. I will summarize the responses for the list. This is a rather urgent request so, rapid answers would be appreciated. Do not worry about duplicating others. Feel free to cross post this note to any other lists that might be appropriate. Thanks, Matthew Witten, Ph.D. Head, Department of Applications Research and Development Associate Director UT System Center For High Performance Computing Balcones Research Center, 1.154 CMS 10100 Burnet Road, Austin, TX 78758-4497 USA Phone: (512) 471-2472 FAX: (512) 471-2445 E-MAIL MWITTEN@CHPC.UTEXAS.EDU From FREE5027@splava.cc.plattsburgh.edu Mon Jun 13 14:25:44 1994 Received: from splava.cc.plattsburgh.edu for FREE5027@splava.cc.plattsburgh.edu by www.ccl.net (8.6.4/930601.1506) id NAA11688; Mon, 13 Jun 1994 13:42:53 -0400 Received: from splava.cc.plattsburgh.edu by splava.cc.plattsburgh.edu (PMDF V4.2-11 #3312) id <01HDHUCG6ACG8WY5IG@splava.cc.plattsburgh.edu>; Mon, 13 Jun 1994 13:41:09 EST Date: Mon, 13 Jun 1994 13:41:09 -0500 (EST) From: "JIM S. FREEMAN" Subject: molecular modeling archive sites To: chemistry@ccl.net Message-id: <01HDHUCG73AA8WY5IG@splava.cc.plattsburgh.edu> Organization: SUNY at Plattsburgh, New York, USA X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Date sent: 13-JUN-1994 13:35:18 >> >>to: ccl list >> >> we are looking for assistance (pointers and references) with building a >>molecular modeling library of frequently used molecules for our science >>lecture hall. this project has just started this summer ( i have >>personally been reading the list for about six months) and will primarily >>be used to enhance molecular visualization by undergraduate students. >> we are using alchemyIII and Hyperchem 4.0 and are looking for archive >>sites that we can find interesting molecules such as glucose, polyglycine, >>cellulose, butane, and ferrocene. i have been able to download proteins >>from various pdb's and display them successfully. I have also downloaded >>Babel to convert files that may be available in various formats. > >thanks in advance, >jim > > Jim S. Freeman Plattsburgh State University Free5027@splava.cc.plattsburgh.edu Plattsburgh New York > JFree5027@aol.com Have you read a good "net" lately? From newhoir@duc.auburn.edu Mon Jun 13 15:25:46 1994 Received: from mallard.duc.auburn.edu for newhoir@duc.auburn.edu by www.ccl.net (8.6.4/930601.1506) id OAA12828; Mon, 13 Jun 1994 14:29:07 -0400 Received: by mallard.duc.auburn.edu (5.0/SMI-SVR4) id AA02635; Mon, 13 Jun 1994 13:29:06 +0600 Date: Mon, 13 Jun 1994 13:29:06 +0600 From: newhoir@duc.auburn.edu (Irene Newhouse) Message-Id: <9406131829.AA02635@mallard.duc.auburn.edu> To: chemistry@ccl.net Subject: 1 negative force constant & 2 negative frequencies Content-Length: 241 Thanks to all who replied! Several suggested I need to lower the symmetry, which is pretty difficult as I'm already at C1 & optimizing all internal co- ordinates.... Andy Holder asked me to send the file for a look--thanks! Irene Newhouse From toni@athe.wustl.edu Mon Jun 13 15:27:11 1994 Received: from wugate.wustl.edu for toni@athe.wustl.edu by www.ccl.net (8.6.4/930601.1506) id PAA13587; Mon, 13 Jun 1994 15:25:37 -0400 Received: by wugate.wustl.edu (5.67b/WUSTL-0.3) with SMTP id AA23946; Mon, 13 Jun 1994 14:25:37 -0500 Received: by athe.WUStL.EDU (5.0/SMI-SVR4) id AA05380; Mon, 13 Jun 1994 14:25:36 +0600 Date: Mon, 13 Jun 1994 14:25:36 +0600 From: toni@athe.wustl.edu (Toni Kazic) Message-Id: <9406131925.AA05380@athe.WUStL.EDU> To: FREE5027@splava.cc.plattsburgh.edu Cc: chemistry@ccl.net In-Reply-To: <01HDHUCG73AA8WY5IG@splava.cc.plattsburgh.edu> (FREE5027@splava.cc.plattsburgh.edu) Subject: Re: CCL:molecular modeling archive sites Content-Length: 461 Dear Jim, you might check out Klotho (http://ibc.wustl.edu/klotho/) for some pseudo-minimized structures of biologically relevant molecules. It currently stands at about 240 molecules. It doesn't have everything you mentioned but we are open to special requests. Toni Kazic Institute for Biomedical Computing Box 8036 Washington University School of Medicine 700 South Euclid Ave. St. Louis MO 63110 314-362-3121 314-362-0234 (fax) toni@athe.wustl.edu From eslone@mason1.gmu.edu Mon Jun 13 15:27:53 1994 Received: from mason1.gmu.edu for eslone@mason1.gmu.edu by www.ccl.net (8.6.4/930601.1506) id PAA13358; Mon, 13 Jun 1994 15:02:54 -0400 Received: by mason1.gmu.edu (5.65/DEC-Ultrix/4.3/GMUv3) id AA18447; Mon, 13 Jun 1994 15:02:54 -0400 Message-Id: <9406131902.AA18447@mason1.gmu.edu> Subject: New MOLGEN Program To: chemistry@ccl.net Date: Mon, 13 Jun 1994 15:02:54 -0400 (EDT) From: "J. Eric Slone" X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 3829 I uploaded to www.ccl.net the latest evaluation copy of Molgen. For further information on Molgen, please contact: J. Eric Slone Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 Fax: (703) 751-6639 Voice: (703) 461-7078 The evaluation copy of Molgen is limited to 50 start-ups. Features of Molgen 3.0: Real-time rotation and animation Builder Alter Alter Distance Alter Bond Angle Alter Torsion Angle Three atoms into XY plane Two atoms into Z axis Monitor Alter rotation bond (max. 8) Alter virtual bond in cycles (e.g. chair to boat conversion) Atom Add Atom Delete Fragment Add Fragment Delete Bond Create Bond Delete Optimization Chirality Inversion of one center Inversion of molecule Interfaces Molgen Sybyl ChemWindow XYZ CSD X-ray AMPAC PCILO GEOMO MM2 MM2PI Color Molecule Atom Geometry view Distance between atoms Bond angle Torsion angle Control of geometry Fit by least squares method Models (output to window, screen or printer) Stick Space Ball & Stick I Ball & Stick II Dotted Hydrogens Add Hydrogens Remove Electron pairs Add Electron Pairs Remove Properties Lipophilicity Calculation Log(p) Potential on VdW surface in Plane Comparison of potentials of two molecules on plane Color palette for potential defined by user Model/Mode for potentials on VdW surface Dotted Space 16 colors Space 256 colors To screen To file To printer Molar refraction Calculation Charge Calculation of Atomic charges Potential on VdW surface in plane Comparison of potentials of two molecules on surface Color palette for potential defined by user Model/Mode for potentials on VdW surface Dotted Space 16 colors Space 256 colors To screen To file To printer 3D-Comparison of Shape of molecules Electrostatic potential of molecules Lipophilicity potential of molecules Volume & Surface Calculation and Display Molecular orbital Display of energy levels (max. 10 molecules, 120 orbitals) Display of HOMO and LUMO Type of orbitals Localized Canonical Calculation of Electron density Shape of orbitals Printing of calculated orbitals Simultaneous depiction of the eigenvalue level diagrams of up to 10 molecules Editing of the displayed orbital energies and related molecules. Drawing of the canonical or localized molecular orbitals MM2 Conformation analysis (max. 5 rotation bonds) Optimization of Selected rotation bonds (max. 8) Whole molecule Calculation of dipole moment Dip-Dip interaction setup Calculation and graphic output Conformation analysis of one (max. 10 graphs) and two rotation bonds Distribution of conformers Calculation of the partition function (temperature dependent) Helix Generation of the helix for monosaccharides Single Double Left Right Database 3D structures in database Create user defined databases and input 3D structures Substructural search Exact match searching Numeric field range search Text field substring search Summary formula search Printers supported 9 pin dot matrix printers Epson FX and MX, IBM Graphics Printer & Proprinter, Panasonic, Okidata, and other with Epson and IBM emulations to 240x216 dpi resolution 24 pin dot matrix printers Epson LQ, NEC Pinwriter, Proprinter X24, other with Epson LQ and Proprinter X24 emulation to 360x180 dpi Laser & InkJet printers Laserjet, Deskjet, Deskjet 500C, Deskjet 550C, Paint Jet & Cannon LBP 8, 600 dpi output on the LaserJet4 Postscript printers 2, 16 and 256 colors Hewlett Packard pen plotters (HPGL) HP7470, HP7475, HP7550, HP7585 From flbdsilv@fox.cce.usp.br Mon Jun 13 16:25:47 1994 Received: from bee08.uspnet.usp.br for flbdsilv@fox.cce.usp.br by www.ccl.net (8.6.4/930601.1506) id PAA14075; Mon, 13 Jun 1994 15:47:51 -0400 Received: from fox.cce.usp.br (fox.cce.usp.br [143.107.70.1]) by bee08.uspnet.usp.br (8.6.8.1/RISC-CCE2.0) id QAA18019 Received: from localhost (flbdsilv@localhost) by fox.cce.usp.br (8.6.4/CONVEX120-CCE2.0) id QAA25997 Date: Mon, 13 Jun 1994 16:42:31 -0300 (BDT) From: Fernando Luis Barroso da Silva Subject: Looking for an address (fwd) To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Mon, 13 Jun 1994 16:35:38 -0300 (BDT) From: Fernando Luis Barroso da Silva To: comp-chem@iqm.unicamp.br Subject: Looking for an address Hi Netters, Does anyone know D.J. Tildesley and M.P. Allen internet address ? Thank you. Fernando --------------------------------------------------------------------------- Fernando Luis Barroso da Silva Departamento de Quimica - Faculdade de Ciencias Universidade Estadual Paulista - UNESP 10-54, Julio de Mesquita Filho St. Zip Code: 17044-450 - City: Bauru/SP - Country: BRAZIL email: flbdsilv@fox.cc.usp.br Phone: +55 0142 30-2111 - R. 134 Fax: +55 0142 30-4470 ---------------------------------------------------------------------------- From flbdsilv@fox.cce.usp.br Mon Jun 13 16:27:04 1994 Received: from bee08.uspnet.usp.br for flbdsilv@fox.cce.usp.br by www.ccl.net (8.6.4/930601.1506) id QAA14353; Mon, 13 Jun 1994 16:07:14 -0400 Received: from fox.cce.usp.br (fox.cce.usp.br [143.107.70.1]) by bee08.uspnet.usp.br (8.6.8.1/RISC-CCE2.0) id RAA29548 Received: from localhost (flbdsilv@localhost) by fox.cce.usp.br (8.6.4/CONVEX120-CCE2.0) id RAA26850 Date: Mon, 13 Jun 1994 17:01:56 -0300 (BDT) From: Fernando Luis Barroso da Silva Subject: Looking for an address (fwd) To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Mon, 13 Jun 1994 16:42:31 -0300 (BDT) From: Fernando Luis Barroso da Silva To: chemistry@ccl.net Subject: Looking for an address (fwd) ---------- Forwarded message ---------- Date: Mon, 13 Jun 1994 16:35:38 -0300 (BDT) From: Fernando Luis Barroso da Silva To: comp-chem@iqm.unicamp.br Subject: Looking for an address Hi Netters, Does anyone know D.J. Tildesley and M.P. Allen internet address ? Thank you. Fernando --------------------------------------------------------------------------- Fernando Luis Barroso da Silva Departamento de Quimica - Faculdade de Ciencias Universidade Estadual Paulista - UNESP 10-54, Julio de Mesquita Filho St. Zip Code: 17044-450 - City: Bauru/SP - Country: BRAZIL email: flbdsilv@fox.cc.usp.br Phone: +55 0142 30-2111 - R. 134 Fax: +55 0142 30-4470 ----------------------------------------------------------------------------