From chris@chep118.uni-bielefeld.de Thu Aug 26 12:29:35 1993 Received: from hermes.hrz.uni-bielefeld.de for chris@chep118.uni-bielefeld.de by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA13790; Thu, 26 Aug 1993 04:28:11 -0400 Message-Id: <199308260828.AA13790@oscsunb.ccl.net> Received: from chep118.uni-bielefeld.de by hermes.hrz.uni-bielefeld.de with SMTP (16.8/16.2) id AA23495; Thu, 26 Aug 93 10:29:06 +0200 Received: by chep118.uni-bielefeld.de (1.37.109.4/16.2) id AA03615; Thu, 26 Aug 93 10:29:35 +0200 Date: Thu, 26 Aug 93 10:29:35 +0200 From: Christian Borsdorf To: chemistry@ccl.net Subject: Calculation of Raman-spectra from ab-initio Dear netter, did someone know how to calculate Raman-spectra from ab-initio data? I have done calculations with the GAMESS-program and would like to get the Raman frequencies and intensities of the molecules. I know the feature in GAUSSIAN, but is a public-domain, or a low cost program available? Christian ------------------------------------------------------------------------------ Christian Borsdorf Universitaet Bielefeld Fakultaet Chemie, PC1 33501 Bielefeld Germany Tel: 0521/106-6308 E-Mail: chris@chep118.uni-bielefeld.de ------------------------------------------------------------------------------ From frits@rulglj.LeidenUniv.nl Thu Aug 26 07:49:27 1993 Received: from rulway.LeidenUniv.nl for frits@rulglj.LeidenUniv.nl by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA20052; Thu, 26 Aug 1993 08:49:10 -0400 Received: from rulglj.LeidenUniv.nl by rulway.LeidenUniv.nl with SMTP id AA10326 (5.65c+/IDA-1.4.4 for <@rulway.LeidenUniv.nl:chemistry@ccl.net>); Thu, 26 Aug 1993 14:48:41 +0200 Received: by rulglj.LeidenUniv.nl (920330.SGI/920502.SGI) for @rulway.LeidenUniv.nl:chemistry@ccl.net id AA10074; Thu, 26 Aug 93 14:49:27 -0700 Date: Thu, 26 Aug 93 14:49:27 -0700 From: frits@rulglj.LeidenUniv.nl (Frits Daalmans) Message-Id: <9308262149.AA10074@rulglj.LeidenUniv.nl> To: chemistry@ccl.net Subject: Vibrational frequency tables Keywords: ethanol IR Raman vibrational frequency Greetings! Can anyone tell me whether there is a molecular vibrations database available (in print/in computer) which is more recent than T. Shimanouchi (spelling?)'s "Tables of Molecular Vibrational Frequencies" dated 1964? Or else, the E-mail address (if any) of the USA National Standard Reference Data System of the National Bureau of Standards (NSRDS-NBS)? The book is very useful, but I wonder whether there is an update. More specifically, I am looking for references to the vibrational frequencies and their assignments of ethanol (YES, common ethanol is not in the tables!) and its deutero-substitutes. Currently I am reading through CA (the paper version) so I really appreciate any references ;-) Thank you in advance, Frits Daalmans OIO Conformational Analysis Gorlaeus Laboratoria Leiden, The Netherlands E-mail: frits@rulglj.leidenuniv.nl Tel: [+31] (0)71-274505 From jstewart@fujitsu.fai.com Thu Aug 26 00:58:01 1993 Received: from relay1.UU.NET for jstewart@fujitsu.fai.com by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA25429; Thu, 26 Aug 1993 10:58:58 -0400 Received: from fujitsu.fai.com (via fujitsu1.fai.com) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA24418; Thu, 26 Aug 93 10:58:55 -0400 Return-Path: Received: by fujitsu.fai.com (4.1/SMI-4.1) id AA04371; Thu, 26 Aug 93 07:58:01 PDT Date: Thu, 26 Aug 93 07:58:01 PDT From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9308261458.AA04371@fujitsu.fai.com> To: chemistry@ccl.net Subject: Request for Protein I thank everyone who sent me protein structures. These systems will keep me busy for a long time. Please do not send me any more just now -- I've got enough protein to last me through the Winter. James J. P. Stewart From tom@sgih.roc.wayne.edu Thu Aug 26 06:53:12 1993 Received: from rocdec.roc.wayne.edu for tom@sgih.roc.wayne.edu by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA25384; Thu, 26 Aug 1993 10:55:43 -0400 Received: by rocdec.roc.wayne.edu (5.57/Ultrix3.0-C) id AA02311; Thu, 26 Aug 93 10:55:12 -0400 Received: from [146.9.80.6] by sgih.roc.wayne.edu via SMTP (920110.SGI/890607.SGI) (for @rocdec.roc.wayne.edu:chemistry@ccl.net) id AA05445; Thu, 26 Aug 93 10:57:40 -0400 Message-Id: <9308261457.AA05445@sgih.roc.wayne.edu> Date: Thu, 26 Aug 1993 10:53:12 -0400 To: chemistry@ccl.net From: tom@sgih.roc.wayne.edu (Tom Wiese) Subject: MM3 Site in SE Michigan ? Hello, I would like to get in contact with anyone that has MM3 (with program: CRYSTAL) running in the South East Michigan area. I am looking at getting MM3 and setting up on an SGI here at Wayne State in Detroit and would like to get first hand information on how well it works and how the parameterization compares to MMp2. Thanks much, Tom ################################################## Tom Wiese Department of Biochemistry Wayne State University School of Medicine 540 E. Canfield Detroit, MI 48201 Phone: (313) 577-5605 FAX: (313) 577-2765 email: tom@sgih.roc.wayne.edu ################################################## From mercie@cumc.cornell.edu Thu Aug 26 08:48:39 1993 Received: from cumc.cornell.edu (PATHMAC.MED.CORNELL.EDU) for mercie@cumc.cornell.edu by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA29919; Thu, 26 Aug 1993 12:50:11 -0400 Received: by cumc.cornell.edu (5.64/ECH1.13) id AA12988; Thu, 26 Aug 93 12:50:05 EDT Posted-Date: Thu, 26 Aug 1993 12:48:39 -0400 (EDT) Date: Thu, 26 Aug 1993 12:48:39 -0400 (EDT) From: Gustavo Mercier Subject: Re: ECP basis set of Ca(II) Needed To: Anan Tongraar Cc: chemistry@ccl.net In-Reply-To: <9308190950.AA07586@atc2.atccu.chula.ac.th> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 19 Aug 1993, Anan Tongraar wrote: > > > Hello dear netters, > I am studying in Molecular Dynamics (MD). > I used Gaussian92 for creating the potential function of > Ca(II) in liquid ammonia. Do anyone have ECP basis set of > hydrogen,nitrogen and calcium? I would like you to please > me if you have. > Thanks in advance for your help. > > Anan. > > Hi! I hope the following will help The following references should provide you with very recent ECP's for most of the periodic table. The comments I have heard from those who have used them are rather favorable (comments limited to energetics and geometries): Stevens et. al. J. Chem.Phys. 81 (12), Pt. II, 1984 First and Second Row atoms Stevens et. al. Can. J. Chem. 70, 612, (1992) Third through Fifth row atoms. Some typos are known: Table 2: In RECP for second Vp-f component: -129.87594 should read -129.78594 Table 4: Basis for Fe Cp term for 1sp should be -0.007940, not -0.07940 asp term for 4sp should be 0.0410, not 0.410 Table 7: Result for Be Eval with core a should read -1.01214, not -0.01214 Cundari and Stevens J. Chem. Phys. 98 (7) 1993 Lanthanides I hope this is useful. These papers also discuss the variety of methods available to generate ECP's, relativistic effects and references to ECP's for DFT computations. Good Luck gus mercier mercie@cumc.cornell.edu From merkle@parc.xerox.com Thu Aug 26 02:52:59 1993 Received: from alpha.Xerox.COM for merkle@parc.xerox.com by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA29971; Thu, 26 Aug 1993 12:53:40 -0400 Received: from manarken.parc.xerox.com ([13.2.116.21]) by alpha.xerox.com with SMTP id <11668>; Thu, 26 Aug 1993 09:53:15 PDT Received: by manarken.parc.xerox.com id <12171>; Thu, 26 Aug 1993 09:53:08 -0700 From: Ralph Merkle To: chemistry@ccl.net Subject: $5,000 Prize in Molecular Nanotechnology Message-Id: <93Aug26.095308pdt.12171@manarken.parc.xerox.com> Date: Thu, 26 Aug 1993 09:52:59 PDT PLEASE FORWARD TO APPROPRIATE GROUPS Foresight Prize in Molecular Nanotechnology sponsored by the Foresight Institute A prize in the amount of $5000 will be awarded to the researcher whose recent work has most advanced the development of molecular nanotechnology. The prize will be given at the Third Conference on Molecular Nanotechnology, held in Palo Alto, California, on October 14-16, 1993. Young researchers are particularly encouraged to apply; however, no age limit is set. Submissions consist of one or more of the following: * an approved thesis or dissertation (bachelor's, master's, or Ph.D.) * an article published in a refereed journal * a paper approved for publication in a refereed journal In addition, each submission must include a one-page summary of the work and its relevance to the goal of molecular nanotechnology and/or molecular manufacturing. (If the journal article submitted has multiple authors, the applicant's role in the research must be stated.) Summaries may be up to 400 words in length. Research areas considered relevant to molecular nanotechnology and molecular manufacturing include but are not limited to: proximal probes (e.g. STM, AFM) protein engineering supramolecular chemistry computational chemistry and molecular modeling natural molecular machines (e.g. flagellar motor, ribosome) molecular machine design Both experimental and theoretical work are eligible. Special consideration will be given to submissions clearly leading toward the construction of a general-purpose molecular assembler. Applicants wishing further information on the field of the prize are referred to the book _Nanosystems: Molecular Machinery, Manufacturing, and Computation_ (Wiley Interscience, 1992). The Selection Committee this year includes: * Masakazu Aono, Aono Atomcraft Project; Chief Scientist, RIKEN, Japan * Robert Birge, Syracuse University professor, chemistry and molecular electronics * K. Eric Drexler, Senior Research Fellow, Institute for Molecular Manufacturing and Chairman, Foresight Institute * Stig Hagstrom, Chancellor of the Swedish University system * Tracy Handel, Du Pont, protein science * Arthur Kantrowitz, Dartmouth College, professor, engineering, and Advisor, Foresight Institute * Ralph Merkle, Computational Nanotechnology Project, Xerox Palo Alto Research Center, and Advisor, Institute for Molecular Manufacturing * Marvin Minsky, MIT Media Lab professor, and Advisor, Foresight Institute * Kary Mullis, inventor of PCR method in molecular genetics * Jane Richardson, Duke University, professor, protein science * Hiroyuki Sasabe, Head of Laboratory for Nano-Photonics Materials, RIKEN Institute, Japan Submissions should be mailed to the Foresight Institute at the postal address below, to arrive by September 15, 1993. One copy of the paper or thesis and five copies of the one-page summary are required. The summary must include the applicant's address, telephone, and (if possible) fax number and email address. Finalists may be contacted for additional information. The prizewinner must be present at the conference to accept the prize. For further information, contact the Foresight Institute at P.O. Box 61058, Palo Alto, CA 94306, USA. Tel 415-324-2490, Fax 415-324-2497, Email foresight@cup.portal.com. From GDURST@ELINET1.DOWELANCO.COM Thu Aug 26 07:45:35 1993 Received: from ELINET1.DOWELANCO.COM (dowelanco.com) for GDURST@ELINET1.DOWELANCO.COM by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA01597; Thu, 26 Aug 1993 13:49:02 -0400 Date: Thu, 26 Aug 1993 12:45:35 -0500 (EST) From: "Gregory L. Durst - DowElanco Discovery Research" To: chemistry@ccl.net Cc: GDURST@elinet1.dowelanco.com Message-Id: <930826124535.21a2@ELINET1.DOWELANCO.COM> Subject: IRIX 5.0.1 & MOPAC 6.0?? Dear netters, We recently upgraded one of our SGI servers to an Onyx running IRIX 5.0.1 and have seen a problem running MOPAC 6.0 with ESP options compiled in. Now when we run a MOPAC job, the machine is unable to execute any other programs. Things just won't run! Never seen anything like this before. Errors appear in the console window stating things like: NOTICE: dupreg - temporarily insufficient memory to allocate virtual swap space, process buttonfly [1592] OR NOTICE: growreg - temporarily insufficient memory to expand region, process sybyl [1596] This does *not* happen on our other SGI server running IRIX 4.0.5. and if we use a copy of MOPAC 6.0 without the ESP modules compiled in, there is no problem on the new Onyx...I'm now very suspicious that the problem has something to do with the new OS and the ESP modules in MOPAC 6.0. Anybody seen anything similar? Thanks in advance for any help! Greg Durst ----------------------------------------------------------------------- | Gregory L. Durst Computational Chemistry | | phone: 317/337-3413 DowElanco Discovery Research | | email: gdurst@dowelanco.com 9410 Zionsville Rd. D-2 | | Indianapolis, IN 46268 | ----------------------------------------------------------------------- From DSMITH@uoft02.utoledo.edu Thu Aug 26 09:51:01 1993 Received: from uoft02.UTOLEDO.EDU for DSMITH@uoft02.utoledo.edu by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA04593; Thu, 26 Aug 1993 14:56:20 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #3438) id <01H27E1FKD8W001BRS@UOFT02.UTOLEDO.EDU>; Thu, 26 Aug 1993 14:51:01 EST Date: Thu, 26 Aug 1993 14:51:01 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Software reviewer/s needed To: chemistry@ccl.net, mmodinfo@uoft02.utoledo.edu Message-Id: <01H27E1FMS1U001BRS@UOFT02.UTOLEDO.EDU> X-Envelope-To: chemistry@ccl.net X-Vms-To: CHEMISTRY, MMODINFO Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT (with apologies to Steve Heller): I have recently been acting as a software editor, primarily in the area of computational chemistry and graphics software, for Scientific Computing and Automation, a trade magazine. Since Steve Heller has been so successful using this forum to find reviewers, I thought I would borrow the idea. I currently have one package for which I need a reviewer. If you are interested in reviewing TableCurve for Windows, a complete statistical analysis and graphing package from Jandel Scientific, please send me email at the address below. This is a ver large package which will take some time to evaluate properly. The review will be short (~3-6 double spaced manuscript pages) and would be due in about 4-6 weeks. Please only respond within 24 hours of receiving this message -- I should have a reviewer by that time. There are many more packages in the pipeline. If this works as well for me as it does for Steve, I will continue to solicit reviewersin this fashion. Doug Douglas A. Smith Assistant Professor of Chemistry and of Medicinal and Biological Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From JFO555F%SMSVMA.BITNET@phem3.acs.ohio-state.edu Thu Aug 26 10:00:00 1993 Received: from phem3 (phem3.acs.ohio-state.edu) for JFO555F%SMSVMA.BITNET@phem3.acs.ohio-state.edu by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA06374; Thu, 26 Aug 1993 16:04:55 -0400 Received: from SMSVMA.BITNET (MAILER@SMSVMA) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01H27GSA0YOW8X28UX@phem3.acs.ohio-state.edu>; Thu, 26 Aug 1993 16:04:46 EDT Received: from SMSVMA (JFO555F) by SMSVMA.BITNET (Mailer R2.08 R208004) with BSMTP id 0658; Thu, 26 Aug 93 15:05:15 CDT Date: Thu, 26 Aug 1993 15:00:00 -0500 (CDT) From: Jim O'Brien Subject: Graduate School in Computational Chemistry To: chemistry@ccl.net Message-Id: <01H27GSA0YOY8X28UX@phem3.acs.ohio-state.edu> Content-Transfer-Encoding: 7BIT I have an undergraduate doing computational chemistry. He would like information about grad schools in chemistry where he can do his thesis work in the computational area. He is most interested in Inorganic/Organometallic. He needs a school where the likelihood of snowfall is vanishingly small. Please send information or names or addresses to my e-mail address above. Thank you. Jim O'Brien Southwest Missouri State University Springfield, MO 65804 From mmconn@esau.mit.edu Thu Aug 26 12:37:47 1993 Received: from ESAU.MIT.EDU for mmconn@esau.mit.edu by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA06826; Thu, 26 Aug 1993 16:33:23 -0400 Received: by esau.mit.edu (920330.SGI/920502.SGI) for chemistry@ccl.net id AA12838; Thu, 26 Aug 93 16:37:47 -0400 Date: Thu, 26 Aug 93 16:37:47 -0400 From: mmconn@esau.mit.edu (morgan conn) Message-Id: <9308262037.AA12838@esau.mit.edu> To: chemistry@ccl.net Subject: drug modeling Hello netters, I am interested in computational packages for drug design (ones that include minimization, database management, and pharmacophore prediction). I've seen vague mentions of a number of these at ACS meetings and such (too bad I've missed the latest), but want to find out from 'those in the know' what is good/ bad/ugly. Can anyone tell me something about programs of this nature? I would especially be interested in hearing from those on the list in the pharmaceutical industry. -mmc ********************************************************* Morgan Conn MIT Chemistry, 18-148, Cambridge, MA 02139; mmconn@esau.mit.edu, 617.253.6438, 617.253.7929 (fax) ********************************************************* From nmdl@rlmtc.ENET.hcc.com Thu Aug 26 12:34:20 1993 Received: from gatekeeper.hcc.com for nmdl@rlmtc.ENET.hcc.com by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA29658; Thu, 26 Aug 1993 12:34:16 -0400 Received: by gatekeeper.hcc.com (5.65/ejc-020693); id AA01203; Thu, 26 Aug 93 12:34:01 -0400 From: nmdl@rlmtc.enet.hcc.com Message-Id: <9308261634.AA01203@gatekeeper.hcc.com> Received: from rlmtc.enet; by inet.enet; Thu, 26 Aug 93 12:34:16 EDT Date: Thu, 26 Aug 93 12:34:16 EDT To: chemistry@ccl.net Apparently-To: chemistry@ccl.net Subject: fddi? Status: RO Greetings, Some time ago on the net there was a discussion of using NFS mounted drives for scratch space in ab initio calculations. I believe one response had comments eluding to great performance using and FDDI network. Could anyone comment on the use of FDDI NFS mounted drives. Is there a special NFS driver to optimize performance on such a network? Any help in this area would be greatly appreciated. Thanks, Sol Jacobson Hoechst Celanese