From zuegg@fochsg01.tu-graz.ac.at Tue May 30 02:14:10 1995 Received: from fochsg01.tu-graz.ac.at for zuegg@fochsg01.tu-graz.ac.at by www.ccl.net (8.6.10/930601.1506) id CAA18341; Tue, 30 May 1995 02:03:37 -0400 Received: by fochsg01.tu-graz.ac.at id AA14584 (5.67a/IDA-1.5t for CCL ); Tue, 30 May 1995 08:05:16 +0200 Date: Tue, 30 May 1995 08:05:15 +0200 (MDT) From: Johannes Zuegg To: CCL Subject: 13C-Shift-Prediction Program Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII -------------------------------------------------------------------------- 13C-NMR-Module (V1.1beta) for Windows by: H.Hoenig; Copyright (C) May 1995 -------------------------------------------------------------------------- .......................................................................... Description: .......................................................................... The module essentially consists of two main parts: * 13C-NMR-shift prediction of acyclics(C1-C6, all isomers; C8, alkenes, alkines) and rings (C3-C8 isocyclics; aromatics like benzene, naphthalene, anthracene and quinoline; and decalines). * Data input, storage and retrieval for 13C-NMR data from own spectra or literature values. Built in formula checks, retrieval of name segments or empirical formulas, spectral display (including comparison of two spectra) and printout. Presently roughly 700 spectra are contained in the beta-version. The ring-shift prediction module handles the structures mentioned above. Especially parametrized are the Cyclohexanes, where you can distinguish between axial and equatorial substituents together with a built in module for calculating the average composition of the two possible conformers (by A-values) and the resulting averaged shifts. Also please note the Benzene derivatives, where some shift corrections have been introduced as to improve the shifts of polysubstituted aromatics. Both features are not included in any other commmercially or academically available program like e.g. the ChemWindows/13C-NMR-module or CSPEC. The latter feature will be published, presumably in Magn.Res.Chem. The acyclics-shift prediction module handles all structures mentioned above. The alkanes up to now do not include steric or strain corrections (will be added in further versions). The program is written in a form to allow the user to enter his own shift-increments or correction values, as well as for an easy input of new (own or literature) data. (!) As this program is still under development, any suggestions for improvements, corrections or wanted additional features would be highly welcome. Please use the contact given below. .......................................................................... Hard- and software requirements .......................................................................... The 13C-NMR-Module (Version 1.1b) is running on Windows 3.1 (or later) and requires about 1 MB of free disk space. The included database module uses by now a single file for each 13C NMR spectrum, which is convenient only for up to 2000 spectra. To allow lager sets, the database system will be changed in the final version of the program. .......................................................................... Availabilty .......................................................................... The program is available as a self extracting file on our site: Http://www-orgc.tu-graz.ac.at/programs/nmr/ Please transfer the program c13_nmr.exe by clicking on the name and then start the program in a local directory on your site. The program will create the installation files. This self extracting file includes also a documention for the program in Winword 2.0 and WordPerfect 5.1 format. (!) In case of problems you encounter or when you need an installation disc (3.5", 1.44 Mb) please contact the adress given below by phone, letter, fax or e-mail. .......................................................................... Contact .......................................................................... The program is written by H. Hoenig Institute of Organic Chemistry at Technical University of Graz Stremayrgasse 16, A-8010 Graz, AUSTRIA Phone :++43-316-873-8246 Fax :++43-316-811-057 E-Mail :hoenig@orgc.tu-graz.ac.at .......................................................................... As our WWW-server was installed recently, please let me know any problems you had by retrieving the program. Johannes Zuegg --------------------------------------------------------------------- Institute for Organic Chemistry Tel : +43 [0]316 873-8246 University of Technology Graz 6387 Stremayrgasse 16 Fax : +43 [0]316 815710 A-8010 Graz (Austria) EMail: Zuegg@orgc.tu-graz.ac.at WWW : www-orgc.tu-graz.ac.at --------------------------------------------------------------------- From Klaus.Liedl@uibk.ac.at Tue May 30 04:29:12 1995 Received: from uibk.ac.at for Klaus.Liedl@uibk.ac.at by www.ccl.net (8.6.10/930601.1506) id EAA19285; Tue, 30 May 1995 04:25:30 -0400 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA18748 (5.65c/IDA-1.4.4 for ); Tue, 30 May 1995 10:24:22 +0200 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA32073; Tue, 30 May 1995 10:24:19 +0200 From: Klaus.Liedl@uibk.ac.at (Klaus R. Liedl) Message-Id: <9505300824.AA32073@tci002.uibk.ac.at> Subject: Re: CCL:G9X compilation on Linux / Solaris To: CHEMISTRY@ccl.net, bartberg@server.chem.ufl.edu Date: Tue, 30 May 1995 10:24:18 +0200 (DFT) In-Reply-To: from "Michael D. Bartberger" at May 29, 95 02:20:08 pm X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1449 >I would seriously consider getting Gaussian Unix code and converting one of >our PCs into a dedicated Unix box (or running it 'on the side' on >another partition) if it would be more stable. (At the moment, >*anything* seems more stable than Windows....) :-) I can't convince >my research advisor, along with the rest of the Phys. Org. Div. to pull >together and spring for a 'real' unix workstation, so I am sort of bound >to a PC platform for the time being. Having a Linux Version of Gaussian94 would be in fact highly interesting not only because of much higher stability, but also for performance reasons. Tests with some of our own Fortran codes show, that a Pentium at 100MHz gives about the same speed (using f2c or g77 -the GNU Fortran compiler- under Linux) as an IBM RS6000/550 ... (This is also about what you would expect on looking at the the SpecFP values.) >I would also welcome comments from other G92/Win users as to the >stability of the program on their machines, or workarounds to the >symptoms I have described above. We just observed similar things that you describe. If you want to make serious use of G92/Win you habe to install a dedicated G92/Win PC, that is used for nothing else but G92/Win. Anyhow the problems with G92 under MS-Windows for sure not emerge from G92/Win but from MS-Windows itself ... best wishes Klaus -- mailto:Klaus.Liedl@uibk.ac.at http://www-c724.uibk.ac.at/liedl.html From toukie@zui.unizh.ch Tue May 30 06:14:15 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id GAA19979; Tue, 30 May 1995 06:05:55 -0400 From: Received: from rzurs10.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA03327; Tue, 30 May 95 12:05:47 +0200 Received: by rzurs10.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA28386; Tue, 30 May 1995 12:05:46 +0200 Message-Id: <9505301005.AA28386@rzurs10.unizh.ch> Subject: Seeking Linux FAQ FTP site To: chemistry@ccl.net Date: Tue, 30 May 1995 12:05:46 +0200 (MEST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 271 Dar Colleagues; Could someone please direct me to an FTP site containing a FAQ file re Linux? Send specifics to me directly at toukie@zui.unizh.ch Thanks to all responders in advance. Regards, S. Shapiro ZH toukie@zui.unizh.ch From msrge@csv.warwick.ac.uk Tue May 30 06:44:14 1995 Received: from crocus.csv.warwick.ac.uk for msrge@csv.warwick.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA20265; Tue, 30 May 1995 06:36:22 -0400 From: Mr C Wilson Message-Id: <23501.199505301036@crocus.csv.warwick.ac.uk> Received: by crocus.csv.warwick.ac.uk id LAA23501; Tue, 30 May 1995 11:36:00 +0100 Subject: CCL: Bell Tunnelling Correction To: CHEMISTRY@ccl.net Date: Tue, 30 May 1995 11:35:58 +0100 (BST) X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 230 To All, I notice that there has been some discussion of the Bell tunnelling correction on the list recently. Could someone please point me to a reference (preferably a paper) on this subject? Thanks in advance, Craig Wilson From HRUSAK@jh-inst.cas.cz Tue May 30 06:51:08 1995 Received: from uivt1.uivt.cas.cz for HRUSAK@jh-inst.cas.cz by www.ccl.net (8.6.10/930601.1506) id GAA20262; Tue, 30 May 1995 06:36:13 -0400 Received: from bob223.jh-inst.cas.cz ([147.231.28.65]) by uivt1.uivt.cas.cz (4.0/SONY-4.0MX) id AA03151; Tue, 30 May 95 12:33:27 +0200 Received: from BOB/MAILQUEUE by bob223.jh-inst.cas.cz (Mercury 1.21); 30 May 95 12:35:16 GMT+1 Received: from MAILQUEUE by BOB (Mercury 1.21); 30 May 95 12:35:09 GMT+1 From: "Dr. Jan Hrusak" Organization: Institute of Physical Chemistry To: CHEMISTRY@ccl.net Date: Tue, 30 May 1995 12:35:09 +0100 Subject: Heat of formation Return-Receipt-To: "Dr. Jan Hrusak" Priority: normal X-Mailer: Pegasus Mail/Windows (v1.22) Message-Id: Dear Netters, I would like to know if somebody in the broad community is aware of the Heat of formation of the CH2I radical. I looked to many tables and data bases, however, it seems not to be measured yet. Jan ---------------------------------------------------------------------------- Dr. Jan Hrusak ############################### J. Heyrovsky Institute of Physical Chemistry ## MEMOR ESTO CONGREGATIONIS ## Academy of Sciences of the Czech Republic ## TVAE QVAM POSSEDISTI ## Dolejskova 3, CZ-182 23 Prague 8 ## AB INITIO ## Czech Republic ############################### ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Phone: (0042 2) 66 05 3436 FAX: (0042 2) 858 2307 E-Mail: hrusak@jh-inst.cas.cz ---------------------------------------------------------------------------- From hommes@derioc1.organik.uni-erlangen.de Tue May 30 07:14:17 1995 Received: from faui45.informatik.uni-erlangen.de for hommes@derioc1.organik.uni-erlangen.de by www.ccl.net (8.6.10/930601.1506) id HAA20862; Tue, 30 May 1995 07:05:32 -0400 Received: from derioc1.organik.uni-erlangen.de by uni-erlangen.de with SMTP; id AA27507 (5.65c-7/7.3w-FAU); Tue, 30 May 1995 13:05:05 +0200 Received: from q650.organik.uni-erlangen.de by organik.uni-erlangen.de with SMTP; id AA11899 (5.64/7.4b-FAU); Tue, 30 May 95 13:03:23 +0200 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 30 May 1995 13:05:05 +0200 To: charles.cook@roche.com From: hommes@derioc1.organik.uni-erlangen.de (Nico van Eikema Hommes) Subject: Re: CCL:Help needed recompiling G92 for PowerIndigo Cc: chemistry@ccl.net Hi Charles, Older revisions of G92 do not have the necessary support for the R8000 processor and the newest OS. The only version I was able install on a Power Challenge was revision G.4, but it did not run properly on more than one CPU. On the other hand, the installation of Gaussian 94 proceeded without difficulties and the program runs fine (and is significantly faster than g92). IMHO, upgrading to g94 would be the best way to solve your problem. Best wishes, Nico van Eikema Hommes -- Dr. N.J.R. van Eikema Hommes Computer-Chemie-Centrum hommes@ccc.uni-erlangen.de Universitaet Erlangen-Nuernberg Phone: +49-(0)9131-856532 Naegelsbachstr. 25 FAX: +49-(0)9131-856566 D-91052 Erlangen, F.R.G. From ZUEGG@orgc.tu-graz.ac.at Tue May 30 09:44:23 1995 Received: from fstgds01.tu-graz.ac.at for ZUEGG@orgc.tu-graz.ac.at by www.ccl.net (8.6.10/930601.1506) id JAA23297; Tue, 30 May 1995 09:33:58 -0400 Received: by fstgds01.tu-graz.ac.at (5.57/Ultrix3.0-C) id AA04821; Tue, 30 May 95 15:33:18 +0200 Received: from ORGC/SpoolDir by orgc.tu-graz.ac.at (Mercury 1.13); Tue, 30 May 95 15:18:15 +0100 Received: from SpoolDir by ORGC (Mercury 1.13); Tue, 30 May 95 15:18:05 +0100 From: "Johannes Zuegg" Organization: Graz, Universtity of Technology To: chemistry@ccl.net Date: Tue, 30 May 1995 15:18:01 +0100 Subject: 13C-Shift Pred. Prog. : Network Problem (!) Priority: normal X-Mailer: Pegasus Mail/Windows (v1.22) Message-Id: Dear CCL readers, Unfortunately, we had some major network problems in the connections between our University and the rest of the world before noon. I have been told that some routers chrashed. I appologize for the problems you had. Anyhow, I will tried to improve the retrieval of the programs by installing also an anonymous ftp site as we intend to make available a second program from our research groups. With Regards Johannes Zuegg ...................................................................... Johannes Zuegg Institute of Organic Chemistry Technical University of Graz Tel : ++43-316-873-8246 Stremayrgasse 16 Fax : ++43-316-81 10 57 A-8010 Graz, Austria E-Mail : Zuegg@Orgc.Tu-Graz.Ac.At ...................................................................... From BNILANA@WEIZMANN.WEIZMANN.AC.IL Tue May 30 09:59:18 1995 Received: from WEIZMANN.weizmann.ac.il for BNILANA@WEIZMANN.WEIZMANN.AC.IL by www.ccl.net (8.6.10/930601.1506) id JAA23877; Tue, 30 May 1995 09:57:07 -0400 Received: from WEIZMANN.WEIZMANN.AC.IL by WEIZMANN.weizmann.ac.il (IBM VM SMTP V2R2) with BSMTP id 0072; Tue, 30 May 95 16:57:34 +0300 Received: from WEIZMANN.WEIZMANN.AC.IL (NJE origin BNILANA@WEIZMANN) by WEIZMANN.WEIZMANN.AC.IL (LMail V1.2a/1.8a) with BSMTP id 1984; Tue, 30 May 1995 16:57:34 +0300 Date: Tue, 30 May 95 16:57:19 +0300 From: BNILANA@WEIZMANN.weizmann.ac.il Subject: Electronic Encyclopedia of Photochemistry and Photobiolo To: chemistry@ccl.net Message-Id: <950530.165732.+0300.BNILANA@WEIZMANN.WEIZMANN.AC.IL> X-Acknowledge-To: Electronic Encyclopedia of Photochemistry and Photobiology The Center for High Energy Chemistry at DCL Systems International, Herzlia is about to release a new product that presents photochemistry in its entirety. The Electronic Encyclopedia of Photochemistry and Photobiology, Photobase, is a database containing photochemical and luminescent data on tens of thousands of different compounds, edited by professors J. Malkin and E. Kapinus. Using Photobase, you'll be able to instantly retrieve a compound together with its photochemical and luminescent properties by drawing it on your computer screen. Products and quantum yields of direct and sensitized photolysis as well as luminescent properties, are given for chemical compounds in their three phases (solid, liquid and gaseous.) The categories of compounds found in Photobase include carbonyl compounds (including steroids and derivatives of retinals), aromatic and aliphatic hydrocarbons, heterocyclic compounds (including dyes, porphyrins and phthalocyanines), and polymers. Volume 1 containing about 14,000 photochemical reactions of carbonyl compounds, is scheduled for release in August 1995. To obtain a free demo of Photobase via the Internet just ftp from the ftp.dcl.co.il site using binary transfer of the phdemo.zip and phdemo.wri files from the directory photobase. For up-to-date information visit the Photobase home page on the Internet: http://www.dcl.co.il/photobase.html Photobase is the first product in a series of Electronic Chemical Encyclopedias to be published by DCL Systems International Ltd. Information on our other chemical software products can also be found on the Internet: http://www.dcl.co.il/chemsoft.html Requests for additional information should be sent by e-mail to photobase@dcl.co.il or by fax at +972-9-588265 to Dr. Valery Golender, Director, Chemical Software - DCL Systems International Ltd. We welcome your inquiries and look forward to hearing from you. From sahmed@beavis.chemse.gatech.edu Tue May 30 10:44:24 1995 Received: from beavis.chemse.gatech.edu for sahmed@beavis.chemse.gatech.edu by www.ccl.net (8.6.10/930601.1506) id KAA25516; Tue, 30 May 1995 10:42:16 -0400 Received: by beavis.chemse.gatech.edu (940816.SGI.8.6.9/940406.SGI) for chemistry@ccl.net id KAA08833; Tue, 30 May 1995 10:42:52 -0400 From: "Savant Ahmed" Message-Id: <9505301042.ZM8831@beavis.chemse.gatech.edu> Date: Tue, 30 May 1995 10:42:52 -0400 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net Subject: MP2/6-311G** in G92 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, We are running an MP2/6-311G** calculation on a molecule C7H12 on an SGI Indigo**2 machine using Gaussian92. We have 190Meg swap space and 500Meg scratch space. Even when we use the Stingy or the VeryStingy mode we still run out of scratch space. The MaxDisk is set at 400Meg and we are using the SCF=Direct. Any suggestions ? Thanks. Savant From zhou@chem.columbia.edu Tue May 30 10:59:16 1995 Received: from cucbs.chem.columbia.edu for zhou@chem.columbia.edu by www.ccl.net (8.6.10/930601.1506) id KAA25284; Tue, 30 May 1995 10:33:59 -0400 Received: by cucbs.chem.columbia.edu id AA24462 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Tue, 30 May 1995 10:33:57 -0400 Date: Tue, 30 May 1995 10:33:57 -0400 (EDT) From: Ruhong Zhou x-2094 To: CHEMISTRY@ccl.net Cc: Ruhong Zhou x-2094 Subject: [CCL] PDB file of 1PRC Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: Did anybody in the net use Brookheaven PDB file of the photosynthetic reaction center 1PRC (source Rhodopseudomonas Viridis)? I found that there were some atom coordinates missing in the file by mistake. In the subunit 1PRC_C, there should be 336 residues, but in the file there are only 333 residues and without a TER. Here is part of the file: : : ATOM 2593 CD1 ILE C 331 83.723 19.780 29.899 1.00 44.87 1PRC2782 ATOM 2594 N LYS C 332 82.017 20.897 35.213 1.00 61.95 1PRC2783 ATOM 2595 CA LYS C 332 82.015 20.691 36.677 1.00 68.43 1PRC2784 ATOM 2596 C LYS C 332 82.770 19.373 36.966 1.00 68.36 1PRC2785 ATOM 2597 O LYS C 332 82.240 18.265 36.690 1.00 63.24 1PRC2786 ATOM 2598 CB LYS C 332 80.647 20.818 37.407 1.00 67.85 1PRC2787 ATOM 2599 CG LYS C 332 79.883 22.119 37.144 0.00 0.00 1PRC2788 ATOM 2600 CD LYS C 332 78.512 22.160 37.820 0.00 0.00 1PRC2789 ATOM 2601 CE LYS C 332 77.757 23.474 37.643 0.00 0.00 1PRC2790 ATOM 2602 NZ LYS C 332 76.446 23.483 38.316 0.00 0.00 1PRC2791 ATOM 2603 N ALA C 333 84.000 19.399 37.257 1.00 72.71 1PRC2792 !!! ATOM 2629 N ALA L 1 128.034 98.966 20.624 1.00 49.27 1PRC2793 ATOM 2630 CA ALA L 1 126.624 98.665 20.532 1.00 39.50 1PRC2794 ATOM 2631 C ALA L 1 126.214 98.382 19.102 1.00 34.77 1PRC2795 ATOM 2632 O ALA L 1 125.178 97.786 18.870 1.00 42.36 1PRC2796 ATOM 2633 CB ALA L 1 125.810 99.815 21.091 1.00 51.60 1PRC2797 ATOM 2634 N LEU L 2 127.028 98.872 18.156 1.00 28.93 1PRC2798 : : Absoulutely, it is not continuous in the ATOM numbers (from 2603 to 2629). There are 26 atoms missing. Did anybody find this before and fix it? Thanks in advance. Ruhong Zhou Dept. of Chemistry Coulumbia University New York, NY10027 From jaw@camsci.com Tue May 30 11:59:20 1995 Received: from camsci.com for jaw@camsci.com by www.ccl.net (8.6.10/930601.1506) id LAA27982; Tue, 30 May 1995 11:44:21 -0400 Received: from [149.53.1.43] (technetium.camsci.com) by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA22084; Tue, 30 May 95 11:40:53 EDT X-Sender: jaw@helium.camsci.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 30 May 1995 11:45:53 -0400 To: "Victor B. Luzhkov" From: jaw@camsci.com (Joel A. Wolff) Subject: Re: CCL:where to get ChemDraw for PC? Cc: chemistry@ccl.net >Hellow Netters, > >could anybody by chance give me an address of distributors of >ChemDraw program for PC ? I think this information appeared at >CCL not long ago, but I missed it. > >Thank you very much. > > Dr. Victor Luzhkov, > Inst. Chem. Phys., Russ. Acad. Sci., > Chernogolovka, Moscow region, > 142432, Russia > > e-mail luzhkov@icp.ac.ru > Dr. Luzhkov, Following is the contact information for CambridgeSoft Corporation (Cambridge Scientific Computing). CambridgeSoft Corporation 875 Massachusetts Avenue Cambridge, MA 02139 Phone: (800) 315-7300 or (617) 491-2200 Fax: (617) 491-8208 Compuserve: 76070,615 Internet: info@camsci.com (sales) or support@camsci.com (technical support) http://www.camsci.com Please contact us if you need more information. Joel A. Wolff, Ph.D. Customer Service Manager From J.E.Upham@reading.ac.uk Tue May 30 13:14:27 1995 Received: from sussdirt.rdg.ac.uk for J.E.Upham@reading.ac.uk by www.ccl.net (8.6.10/930601.1506) id NAA00316; Tue, 30 May 1995 13:00:24 -0400 Received: from scsscsc1.rdg.ac.uk by sussdirt.rdg.ac.uk with SMTP - Local (PP); Tue, 30 May 1995 17:58:03 +0100 Received: by scsscsc1.rdg.ac.uk (8.6.12/8.6.12) id RAA09125; Tue, 30 May 1995 17:56:13 +0100 Date: Tue, 30 May 1995 17:56:12 +0100 (BST) From: John Upham To: Savant Ahmed cc: chemistry@ccl.net Subject: Re: CCL:MP2/6-311G** in G92 In-Reply-To: <9505301042.ZM8831@beavis.chemse.gatech.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 30 May 1995, Savant Ahmed wrote: > Hi, > > We are running an MP2/6-311G** calculation on a molecule C7H12 on an SGI > Indigo**2 machine using Gaussian92. > We have 190Meg swap space and 500Meg scratch space. Even when we use the Stingy > or the VeryStingy mode we still run out of scratch space. The MaxDisk is set at > 400Meg and we are using the SCF=Direct. > > Any suggestions ? Hello, For Thiophene (C4H4S) the following was successful: #p rMP2/6-311G** SCF=(QC,Direct) Geom=CheckPoint Opt=VeryTight GFinput IOP(6/7=1) POP=Full with no (other than the G92 default) setting for MaxDisk. Only a suggestion. I remember having problems with the Stingy and VeryStingy options and gave up using them. john upham John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham@reading.ac.uk (Internet), scsupham@reading (JANET), WWW URL: http://www.chem.rdg.ac.uk/g50/mmrg/john/john.html Voice: +44 1734 875123 x7451 (day), Fax: +44 1734 311610 TCP/IP talk: talk john@134.225.168.20 From hcj@mazda.wavefun.com Tue May 30 13:44:21 1995 Received: from volvo.wavefun.com for hcj@mazda.wavefun.com by www.ccl.net (8.6.10/930601.1506) id NAA01554; Tue, 30 May 1995 13:31:35 -0400 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@ccl.net id AA21259; Tue, 30 May 95 10:31:27 -0700 Received: from mazda.wavefun.com(198.147.95.6) by volvo via smap (V1.3) id sma021257; Tue May 30 10:31:13 1995 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@ccl.net id AA24334; Tue, 30 May 95 10:31:09 -0700 Date: Tue, 30 May 95 10:31:09 -0700 From: hcj@mazda.wavefun.com (Harry C. Johnson) Message-Id: <9505301731.AA24334@mazda.wavefun.com> To: toukie@zui.unizh.ch Cc: chemistry@ccl.net In-Reply-To: <9505301005.AA28386@rzurs10.unizh.ch> (toukie@zui.unizh.ch) Subject: Re: CCL:Seeking Linux FAQ FTP site Reply-To: hcj@wavefun.com >>>>> "toukie" == toukie writes: toukie> Dar Colleagues; Could someone please direct me to an FTP toukie> site containing a FAQ file re Linux? Send specifics to me toukie> directly at ftp://sunsite.unc.edu/pub/Linux/docs/faqs Hope this helps! -Harry +-----------------------+--------------------------------------------+ |Harry C. Johnson | /--- ----\ /---/ ---\ ----- /---/ /| / | |Computational Chemist | \ / / / / / / / / / / | / | |Wavefunction Inc. | \ /---/ /---/ /---/ / /---/ / | / | |E-mail: hcj@wavefun.com|---/ / / / / \ / / / / |/ | +-----------------------+--------------------------------------------+ From SHAUN@jason.uthct.edu Tue May 30 14:14:25 1995 Received: from jason.uthct.edu for SHAUN@jason.uthct.edu by www.ccl.net (8.6.10/930601.1506) id OAA02401; Tue, 30 May 1995 14:03:01 -0400 Date: Tue, 30 May 1995 12:59:12 -0500 (CDT) From: "Shaun D. Black" To: chemistry@ccl.net Message-Id: <950530125912.1338@jason.uthct.edu> Subject: Re:CCL:[CCL] PDB file of 1PRC Dear Dr. Zhou and Colleagues, The photosynthetic reaction center structure is indeed missing some residues. The connecting loop between the H subunit membrane anchor and the soluble domain was disordered on the x-ray map and, thus, these residues are not reported in the PDB coordinates. Best regards, Shaun From qocruces@usc.es Tue May 30 15:59:38 1995 Received: from uscmail.usc.es for qocruces@usc.es by www.ccl.net (8.6.10/930601.1506) id PAA05901; Tue, 30 May 1995 15:56:28 -0400 Received: from qobrue.usc.es by uscmail.usc.es (5.67b/1.34) id AA25998; Tue, 30 May 1995 22:00:38 +0200 Date: Tue, 30 May 1995 22:00:38 +0200 Message-Id: <199505302000.AA25998@uscmail.usc.es> X-Sender: qocruces@uscmail.usc.es X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net From: qocruces@usc.es (Jacobo Cruces) Subject: CCL: added parameters on PCMODEL 4.41 (for Macintosh) Dear netters: We tried to put the Houk's parameters for transition states of radical additions. We created the added constants file in PCMODEL format (remember, Macintosh version). Problems appears when we split the bending constant in secondary, tertiary and quarternary carbons. In the PCMODEL.OUT the program says that it read correctly the new parameters file, but in the energy terms the value of theta-zero is bad read. Other errors appear, strange messages and all atoms appear to be moved to a square (astonishing! ;-)). When we fuse again the three bending constants into a general bending constant, the calculation runs succesfully. Any suggestions? Jacobo Cruces Colado Department of Organic Chemistry University of Santiago de Compostela Avda. de las Ciencias s/n 15706 SPAIN e-mail: qocruces@uscmail.usc.es jcruces@sfdzuma.usc.es From jle@toyota.wavefun.com Tue May 30 17:59:26 1995 Received: from volvo.wavefun.com for jle@toyota.wavefun.com by www.ccl.net (8.6.10/930601.1506) id RAA09642; Tue, 30 May 1995 17:53:34 -0400 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@ccl.net id AA21687; Tue, 30 May 95 14:53:26 -0700 Received: from toyota.wavefun.com(198.147.95.4) by volvo via smap (V1.3) id sma021685; Tue May 30 14:53:07 1995 Received: by toyota.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@ccl.net id AA01566; Tue, 30 May 95 14:53:02 -0700 From: "Joe Leonard" Message-Id: <9505301453.ZM1564@toyota.wavefun.com> Date: Tue, 30 May 1995 14:52:59 -0700 Reply-To: jle@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Repository of abstract/talks? Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Folks, I just read the May 29th issue of C&EN, and found the "Problems and pitfalls..." article on molecular modeling - referring to a session at ACS Anaheim this spring. Does anybody know of a repository of abstracts from the talks? Even better, are they being published anywhere? Thanks in advance, Joe -- ------------------------------------------------------------------------ Joe Leonard Wavefunction Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 I am a professional... 714-955-2120 do not attempt this at home. 714-955-2118 fax jle@wavefun.com From jkl@ccl.net Tue May 30 20:14:24 1995 Received: for jkl@ccl.net by www.ccl.net (8.6.10/930601.1506) id UAA11888; Tue, 30 May 1995 20:01:54 -0400 Date: Tue, 30 May 1995 20:01:54 -0400 From: Jan Labanowski Message-Id: <199505310001.UAA11888@www.ccl.net> To: chemistry@ccl.net Subject: Coordinator will be out for 3 weeks Cc: jkl@ccl.net Dear Netters I will be on the road for 3 weeks (I wish they were vacations, but they are not). During this time, my student assistant Alan Chalker, will be chelping me with subscriptions and unsubscriptions. But he only has access to messages sent to chemistry-request@ccl.net so please send the administrivia to this address rather than my personal mailbox. Also, be understandable, since he does not have much experience with the CCL. I will be checking my e-mail when I have a chance, but I will not be able to do it regularly. Let us pray that no hackers will attack our list during my absence. Your coordinator, Jan Labanowski jkl@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From bytheway@chem.usyd.edu.au Tue May 30 21:44:25 1995 Received: from alf.chem.su.oz.au for bytheway@chem.usyd.edu.au by www.ccl.net (8.6.10/930601.1506) id VAA13293; Tue, 30 May 1995 21:33:21 -0400 Received: (from bytheway@localhost) by alf.chem.su.oz.au (8.6.9/8.6.9) id LAA14642 for chemistry@ccl.net; Wed, 31 May 1995 11:32:48 +1000 From: Ian Bytheway Message-Id: <199505310132.LAA14642@alf.chem.su.oz.au> Subject: CCL: GAMESS-UK To: chemistry@ccl.net Date: Wed, 31 May 1995 11:32:47 +1000 (EST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 320 Dear CCL readers, I was wondering if anybody has used the new version of the GAMESS-UK code. In particular, what improvements have been made over the previous version, how does it compare speed-wise against other software packages and what platforms is it available for? Cheers Ian Bytheway bytheway@chem.usyd.edu.au From SATYAM@vms.cis.pitt.edu Tue May 30 17:23:42 1995 Received: from myriad.cis.pitt.edu for SATYAM@vms.cis.pitt.edu by www.ccl.net (8.6.10/930601.1506) id RAA08677; Tue, 30 May 1995 17:23:40 -0400 From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.3-10 #10002) id <01HR4ELDEXMOAC2YIL@vms.cis.pitt.edu>; Tue, 30 May 1995 17:23:32 -0400 (EDT) Date: Tue, 30 May 1995 17:23:32 -0400 (EDT) Subject: Looking for references on Calcns. on Saccharins?? To: chemistry@ccl.net Message-id: <01HR4ELDG9UQAC2YIL@vms.cis.pitt.edu> Dear Netters Could you pleae point to references on MO calncs on Saccharins.. Thanks Satyam From d3g359@rahman.pnl.gov Tue May 30 23:14:28 1995 Received: from pnl.gov for d3g359@rahman.pnl.gov by www.ccl.net (8.6.10/930601.1506) id XAA14720; Tue, 30 May 1995 23:06:59 -0400 Received: from carbon.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HR4KC7JA2894E1MI@pnl.gov>; Tue, 30 May 1995 20:06:55 -0700 (PDT) Received: from rahman.pnl.gov by carbon.pnl.gov (4.1/SMI-4.0) id AA07229; Tue, 30 May 95 20:06:50 PDT Received: by rahman.pnl.gov (931110.SGI/920502.SGI) for @carbon.pnl.gov:CHEMISTRY@ccl.net id AA09089; Tue, 30 May 95 20:06:47 -0700 Date: Tue, 30 May 1995 20:06:47 -0700 From: d3g359@rahman.pnl.gov (John Nicholas) Subject: G functions in G94 To: CHEMISTRY@ccl.net Message-id: <9505310306.AA09089@rahman.pnl.gov> Content-transfer-encoding: 7BIT Has anyone been able to input a generally contracted basis set with g functions into G94? My attempts are unsuccessful. We are currently without manuals, but advertisements say functions of arbitrary angular momentum can be used. Thanks, John . ------------------------------------------------------------------------------ John Nicholas Office: (509) 375-6559 Senior Research Scientist FAX: (509) 375-6631 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Mailstop K1-96 Richland, WA 99352 ------------------------------------------------------------------------------