From iyer@sodium.mps.ohio-state.edu Mon Aug 24 18:56:33 1992 Date: Mon, 24 Aug 92 18:55:11 EDT From: Karthik Iyer To: chemistry@ccl.net Subject: solutions to quartic and cubic equations Status: R Dear fellow nettors, I am looking for routines, or a place (ftp site, etc) where I can find them, which will solve quartic and cubic equations analytically. Though the form of these solutions are know, problems have arisen when the coefficients differ by many orders of magnitude. Any help would be appreciated. I will summarise if enough interest is generated. Thank you, Karthik Iyer From m10!frisch@uunet.UU.NET Mon Aug 24 21:18:07 1992 Date: Mon, 24 Aug 92 20:54:30 EDT From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: NBO in IBM Gaussian 90 To: chemistry@ccl.net Status: R POPULATIONAL ANALYSIS IN GAUSSIAN 90 About a couple of weeks ago Mike Frisch suggested on could do an NBO pop analysis by invoking L607. Unforunately when I try this I am told this link is not implemented on IBM machines which is all i Have! where does this leave me? Am I stumped or can I go the non-standard route method? Maybe some kind person would even send me the route as time is precious. (BLOOR AT UTKVM1) JEB Note that NBO does work in both Gaussian 90 and Gaussian 92 on IBM RS/6000's. John Bloor's complaint is about the MVS/VM version of G90. He's right -- I forgot that he was on an MVS system when I made my suggestion. We did not require that computer vendors port NBO with G90, and IBM didn't. We require vendors doing ports of Gaussian 92 to include NBO, so all announced versions of Gaussian 92 include NBO (with proper keywords in the route as well). If and when there is a G92 for MVS/VM, it will include NBO. Mike Frisch ------- From dave@carbon.chem.csiro.au Tue Aug 25 02:39:59 1992 Date: Tue, 25 Aug 92 16:39:54 EST From: (Dr.) Dave Winkler Subject: Organic chemistry (synthesis) list lives again!! To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net Status: R Dear netters, This is a summary of the responses I received to my query on organic chemistry mailing lists. A number of people seemed keen on the idea. Apparently earlier attempts to kick one of failed, possibly because few organic chemists had access to email. I intend to publicize the virtues of the following list at the Organic Chemistry Division of the upcoming Royal Australian Chemical Institute meeting. Maybe someone attending ACS and European meetings could do likewise. >In response to the need for an Organic Chemistry BBS mail exploder, I have >set up one here at RPI. To enroll, send a message to >orgreq@quant.chem.rpi.edu. >The BBS is called orgchem@quant.chem.rpi.edu, and has been under consideration >for some time, through the urging of several members of our Organic Division >(Art Schultz, Kevin Potts...etc). > > Enjoy. > > Curt Breneman > RPI Chemistry > breneman@xray.chem.rpi.edu Phil Endacott from the University of Kansas also kindly offered to set up a mailing list if no-one else could help (thanks Phil!) Dick Caldwell indicated that the ACS had set up a list about 2 years ago, but it died. Hope the idea and the list kick off. Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. From ernst@bkfug.kfunigraz.ac.at Tue Aug 25 06:17:12 1992 Date: Tue, 25 Aug 1992 12:17:13 -0100 From: ernst@bkfug.kfunigraz.ac.at To: chemistry@ccl.net Status: R Here is the promised summary on MOTECC. I was able to contact CRS4, who are distributing the package at the time. Below are the relevant addresses and e-mail contacts for Dr. Clementi and CRS4. Below the information on CRS4 are some other (possibly outdated) contacts, which I did not verify. --------------------------------------------------------------------------- Enrico Clementi CRS4, Centre for Advanced Studies, Research and Development in Sardinia, PO Box 488, 09100 Cagliari, Italy MOTECC is currently distributed by us (CRS4, Italy). If you send me your postal address I can mail you information about MOTECC-91 (the current available version). **************************************************************************** * Dr. Omar G. Stradella - omar@crs4.it * * CRS4 - Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna * * - Centre for Advanced Studies, Research and Development in Sardinia * * -------------------------+----------------------------+----------------- * * Casella Postale 488 | Via Nazario Sauro, 10 | 39 13' 19" North * * 09100 Cagliari CA | 09123 Cagliari CA | 9 6' 17" East * * Italy | Italy | * * -------------------------+----------------------------+----------------- * * Phone: +39 70 27 96 236 FAX: +39 70 27 96 220 * **************************************************************************** another e-mail address: gina@crs4.it ----------------------------------------------------------------------------- ***************************************************************************** ----------------------------------------------------------------------------- Here are some other responses, none of which I verified. Some appear to be out of date by now. ------------------------------------------------------------------------------ MOTECC is available from IBM International Business Machines Corporation Kingston New York 12401 USA ------------------------------------------------------------------------------ You obtain it by signing a joint study agreement with IBM and paying something in the order of US$ 200. There are two volumes of documentation, edited by Clementi. Contact your local IBM reps (they probably won't know) and have them contact their nearest scientific support center (IBM people at Basel are informed). ------------------------------------------------------------------------------ Contact address for MOTECC as of 1991: Dr.Daniel Frye Scientific and Engineering Computations Department 48B/428 Neighborhood Road Kingston, NY 12401 ------------------------------------------------------------------------------ MOTECC -- Modern Techniques in Computational Chemistry is an IBM software Club which was organized by Enrico Clementi. You were paying IBM some $500 and got in exchange 20 or something software packages from atomic ab initio to molecular dynamics. With the programs you were getting the set of manuals and a very nice book. The last edition was: Enrico Clementi, MOTECC -- Modern Techniques in Computational Chemistry, Escom Publ., Leiden 1991, Netherlands, ISBN 90-72199-10-3 In 1991 the group of Clementi was dissolved. The only person who stayed in Kingston IBM is Michel Dupuis, michel@kgnvma.vnet.ibm.com. You may ask him for details. ------------------------------------------------------------------------------- From markm@portal.vpharm.com Thu Aug 27 22:46:04 1992 From: markm@portal.vpharm.com (Mark Murcko) Subject: Question about ESP Charges To: chemistry@ccl.net Date: Thu, 27 Aug 92 22:33:34 EDT Status: R I have been running G92 calculations lately on fairly large drug molecules (15-20 non-hydrogen atoms) and then calculating ESP- derived charges using both CHELPG (Thanks, Curt!) and Merz-Singh- Kollman (Thanks, Kennie!). While I've observed that these methods give similar charges for most atoms, there are always a few atoms where the difference is quite large -- up to 0.3e. Also, there is a systematic difference in the charges on the hydrogens, with CHELPG giving lower hydrogen charges than MZ. I've been wondering whether anyone can explain why there are such differences in the charges, and more importantly, whether these differences are likely to cause significant differences in the results of the various types of simulations in which people often use these charges (for example, conformational analysis of flexible molecules in solution). Has anyone done anything like a systematic study of which ESP charge model seems to give the "best results" for any kinds of simulations ??? / Mark Mark Murcko Vertex Pharmaceuticals Inc. Cambridge, MA From GERSON@DFWVM04.VNET.IBM.COM Fri Aug 28 17:02:51 1992 Date: Fri, 28 Aug 92 15:59:12 CST From: "Dr. Dennis Gerson" To: chemistry@ccl.net Subject: Change of Address and Telephone Number Status: RO Our laboratory is moving across the street to another IBM location in Dallas. Our new address is IBM 1507 LBJ Freeway Dallas TX 75234 USA Mail Stop 160601 Our new telephone number is 214-280-4000 Dr. John Tesch ext. 1423 Dr. Dennis Gerson ext. 1425 our email addresses will not change. Regards, Dennis Gerson From d3f012@gator.pnl.gov Fri Aug 28 19:48:50 1992 Date: Fri, 28 Aug 92 16:43:24 PDT From: d3f012@gator.pnl.gov Subject: Argus 1.1 To: chemistry@ccl.net Status: RO Argus 1.1 available ******************* I've made some minor bug fixes and released Argus v 1.1 The new tar file can be obtained by anonymous ftp from pnlg.pnl.gov in the argus directory. The UserManual has a couple of minor changes. Upgrade policy ************** I would like to handle upgrades as follows: Roughly once every 2 months I will distribute a minor release that will contain bug fixes and maybe some minor enhancements. All previous versions will be removed from the anonymous ftp directory when a new version is created. If a serious bug appears that affects most users, I'll make the fix available more quickly. I've included below the Changes file in v 1.1 *********************** Changes 1.1 **************************** 8/28/92 Changes in Argus v1.1 ********************* 1. Internal default SAVESCF set to TRUE. Bug occurred in property driver when data deck did not have "savescf" option set in Control block. You do not have to have "savescf" in every data deck now. error message WAS: ** FATAL ERROR ** SCFRead : reading rank returned stat 0 should be 4 errno = 0 Exiting Program 2. Bug occurred on Cray YMP for some molecules when checking the trace of density*overlap against the number of electrons. My tolerance was too tight for single precision on Cray. Reset tolerance. error message WAS something like: ** FATAL ERROR ** MullCharge : Trace(PS) 240.000000 != number of electrons 240 Exiting Program **************************************************************** Thanks for your comments. Mark Thompson Pacific Northwest Laboratory PO Box 999, Mail Stop K1-90 Richland, WA. 99352 email : d3f012@pnlg.pnl.gov voice : 509-375-6734 FAX : 509-375-6631