From IRIKURA@ENH.NIST.GOV Wed Jun 22 02:22:02 1994 Received: from ENH.NIST.GOV for IRIKURA@ENH.NIST.GOV by www.ccl.net (8.6.9/930601.1506) id BAA03480; Wed, 22 Jun 1994 01:36:30 -0400 From: Received: from ENH.NIST.GOV by ENH.NIST.GOV (PMDF V4.2-13 #4653) id <01HDTOEZO5E8000V30@ENH.NIST.GOV>; Wed, 22 Jun 1994 01:35:34 EDT Date: Wed, 22 Jun 1994 01:35:34 -0400 (EDT) Subject: Response to: immigrants are a problem To: chemistry@ccl.net Message-id: <01HDTOEZOYC2000V30@ENH.NIST.GOV> X-PS-Qualifiers: /LEFT_MARGIN=6/SIZE=11 X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: IRIKURA MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT WARNING: political content ------------------------------------------------------------------- I found the general tone of the long YSN cross-posting offensive and at odds with some basic reasons behind the strength and success of this country. Briefly: 1. Brain drain is great for the receiving country (USA). 2. Protectionism is great for the special group being protected, but at the expense of everybody else. The job market stinks, I agree (I was frantic and discouraged on two occasions and got lucky). But "solving" the problem by expelling or excluding people who have valuable skills (they're very similar to all of ours) is selfish at best and fascist and xenophobic at worst. Nothing to be proud of, in my opinion. Especially for scientists, who have long bragged that science is international, transcends politics, etc. (Imagine how thin your favorite journal would be if only American-born citizens were allowed to publish.) Note that the international economy is not picking on scientists; jobs are hard to find in most occupations. And it's fortifying to keep in mind (as written frequently in Physics Today) that a Ph.D. is an ASSET, not an anchor. Please direct flames to me personally; I'll post a summary if there's enough interest. Karl Irikura irikura@enh.nist.gov From sanja@indigo.irb.hr Wed Jun 22 04:22:04 1994 Received: from indigo.irb.hr for sanja@indigo.irb.hr by www.ccl.net (8.6.9/930601.1506) id DAA04133; Wed, 22 Jun 1994 03:31:19 -0400 From: Received: by indigo.irb.hr (920330.SGI/920502.SGI) for CHEMISTRY@ccl.net id AA14693; Wed, 22 Jun 94 09:34:07 +0200 Date: Wed, 22 Jun 94 09:34:07 +0200 Message-Id: <9406220734.AA14693@indigo.irb.hr> To: CHEMISTRY@ccl.net Subject: thank for help Thanks to all of you who help me with z-matrix of C60. Sanja ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Sanja Sekusak Rudjer Boskovic Institute Phone: (385-41) 46 10 89 P.O.B. 1016 Fax: (385-41) 27 26 48 Zagreb, Croatia E-mail: sanja@indigo.irb.hr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chp1aa@surrey.ac.uk Wed Jun 22 07:22:07 1994 Received: from mail-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.9/930601.1506) id HAA05464; Wed, 22 Jun 1994 07:14:25 -0400 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP using (PP) id <04154-0@mail-server.surrey.ac.uk>; Wed, 22 Jun 1994 12:14:09 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA12849; Wed, 22 Jun 1994 12:14:06 +0100 From: Mr Andrew D Allen Message-Id: <9406221114.AA12849@central.surrey.ac.uk> Subject: CCL: AMPAC - FORCE Calcs To: chemistry@ccl.net Date: Wed, 22 Jun 94 12:14:06 BST Mailer: Elm [revision: 70.85] I am currently doing FORCE calcuaions to reproduce IR / Raman experimental data I would like to clarify a few points on the interpretation of the output. eg: of output from AMPAC (v2.1) I 67 68 69 70 71 72 FREQ(I) 1366.7319 1390.1030 1395.4407 1423.7041 1441.6861 1449.8304 MASS(I) 3.77921 3.06115 1.11094 3.79245 2.26716 10.52206 DIPX(I) -0.32584 -0.46142 -0.27128 -0.49568 -0.11089 2.31958 DIPY(I) 0.31422 0.50441 0.55722 0.53976 0.47027 3.47399 DIPZ(I) -0.10781 0.07567 -0.15388 -0.24481 0.17432 3.01794 DIPT(I) 0.46532 0.68780 0.63857 0.77264 0.51365 5.15335 ............cut out VIB. 67 ATOMS C 9 AND H 10 SHIFT 0.75 ANGSTROMS 4.1% RADIALLY FREQ. 1366.73 C 23 H 29 0.38 2.6% VIB. 68 ATOMS C 4 AND H 5 SHIFT 0.41 ANGSTROMS 3.7% RADIALLY FREQ. 1390.10 C 13 H 14 0.55 0.2% C 13 O 15 0.34 94.7% C 13 H 17 0.66 0.2% VIB. 69 ATOMS C 1 AND H 2 SHIFT 0.44 ANGSTROMS 0.0% RADIALLY FREQ. 1395.44 C 4 H 5 0.46 2.2% C 13 H 14 0.66 1.5% C 13 H 17 0.58 4.3% 1) Looking a VIB. 68, I read this as a C-O bond stretch as the radial component is high for C13 to O 15. The stretch causes the atoms to move 0.34 Angstroms apart from each other. 2) Some of the output details SHIFTs that are equivalent to bond lengths, in the output above under VIB. 67 the C9 to H10 bond SHIFTS by 0.75 Angstoms. Is this the distance that the Hydrogen moves away from the carbon ??? If it is then is this not a bit large. If it isn't then what does SHIFT refer to? 3) I can understand when I have a bond stretch, as the radial component is high in proportion to the tangential motion, eg with VIB 68 we have 94.7% radial motion. But how do I determine the difference between a "Wag" and a "Scissor" which varies tangentially, in different directions? A few general points which seem fairly obvious: Since these calculations are all in the gas phase, h-bonding and charge interactions between molecules and solvent don't appear in the calculations. Therefore the broadening of -O-H stretches etc won't be seen. Also for complex (non-symmetrical) molecules there will be a large number of vibrations which will involve a large number of bonds, how does one go about assigning these vibrations to experimental data? I look forward to hearing your replies and hope for some good advice, for the interpretation of FORCE ouput. Andy -- ############################################################################### Structural and Computation Chemistry Group_________chp1aa@uk.ac.surrey - JANET. Department of Chemistry____________________________phone_______+44(483)-259591. University of Surrey_______________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK_____________________ftp____________131.227.110.2 ############################################################################### From aiba@debye.vmsmail.ethz.ch Wed Jun 22 08:22:06 1994 Received: from bernina.ethz.ch for aiba@debye.vmsmail.ethz.ch by www.ccl.net (8.6.9/930601.1506) id HAA05886; Wed, 22 Jun 1994 07:49:24 -0400 Message-Id: <199406221149.HAA05886@www.ccl.net> Received: from DEBYE.vmsmail.ethz.ch by bernina.ethz.ch id <14635-0@bernina.ethz.ch>; Wed, 22 Jun 1994 13:49:19 +0200 X-Vms-To: ETHZ::"chemistry@ccl.net" To: chemistry@ccl.net From: aiba@debye.vmsmail.ethz.ch (Aiaz Bakassov, Phys. Chem., ETH Zurich) Subject: G92 - how to extract core energies ? Date: Wed, 22 Jun 1994 13:49:19 +0200 Hello. I run Gaussian92. Usually, the method is RHF and SCF is DIRECT. I need advice. Does anybody know what are the options in the input of Gaussian92, which allow one to read in the output the core energies H_nn for n-th molecular orbital? Apart from this special question, there is more general one. Is there a means in Gaussian92 which allows one to get Coulomb integrals J_nm for n-th and m-th molecular orbitals and also exchange integrals K_nm ? This quantities seems to be computed anyway, for Gaussian92 provides in the output molecular orbital eneries which are just proper sums of above mentioned quantities. Alternatively, are there any quantities available in the output of Gaussian92 which might be used in a SEPARATE code to compute core energies H_nn, Coulomb integrals J_nm and exchange integrals K_nm ? I call experienced users of Gaussian92 to kindly help. Sincerely, Ayaz Bakasov. From hodgkina@vax.ox.ac.uk Wed Jun 22 08:25:15 1994 Received: from oxmail2.ox.ac.uk for hodgkina@vax.ox.ac.uk by www.ccl.net (8.6.9/930601.1506) id HAA06007; Wed, 22 Jun 1994 07:58:54 -0400 From: Received: from vax.ox.ac.uk by oxmail2.ox.ac.uk. with SMTP (PP) id <01562-0@oxmail2.ox.ac.uk.>; Wed, 22 Jun 1994 12:55:59 +0100 Received: by vax.ox.ac.uk (MX V4.0-1 VAX) id 8; Wed, 22 Jun 1994 12:58:39 +0100 Sender: hodgkina@vax.ox.ac.uk Date: Wed, 22 Jun 1994 12:58:36 +0100 To: CHEMISTRY@ccl.net Message-ID: <00980556.E141E80A.8@vax.ox.ac.uk> Subject: Chemistry tools for the Internet? Dear netters Cherwell Scientific is a specialist publisher of scientific software for the Windows and Mac platforms. We publish programs in chemistry, molecular biology, genetics, statistics, image processing, and other scientific disciplines. Our programs are commercially marketed, documented and supported, with royalties paid to the developers. The Internet is wonderful but I wonder if there is scope for a good commercial package which will make it even more useful for chemists We do a fair bit of support for some of our programs by the Internet. On the whole there is less of this for graphics programs. Presumably because the handling of graphics on the net is still relatively problematic. Musing on this and related matters it occurs to me that there is a need for a new chemistry application. Let us call it the Chemists Information Manager. It would have functionality in the following areas (1) The efficient management of chemistry relevant file formats (2) A lab-book or personal organiser functionality for ear-marking, managing and annotating information (3) Some Tinformation agentU capability, so that the program could search and locate resources on the Internet If anyone has done significant work on such a project I would be very pleased to hear about it. It sounds as though some of this may be being done by WWW at NIH, see recent CCL posting. I will summarise and post comments back to the list. Best wishes Adam Hodgkin Cherwell Scientific The Magdalen Centre Oxford Science Park Oxford OX4 4GA Tel: 44-865-784800 Fax: 44-865-784801 adam.hodgkin@queens.oxford.ac.uk From robby@frodo.ciam.unibo.it Wed Jun 22 09:22:07 1994 Received: from frodo.ciam.unibo.it for robby@frodo.ciam.unibo.it by www.ccl.net (8.6.9/930601.1506) id IAA06341; Wed, 22 Jun 1994 08:32:12 -0400 Received: by frodo.ciam.unibo.it (AIX 3.2/UCB 5.64/4.03) id AA14850; Wed, 22 Jun 1994 14:13:33 +0100 Date: Wed, 22 Jun 1994 14:13:33 +0100 From: robby@frodo.ciam.unibo.it (Roberto Maiani) Message-Id: <9406221313.AA14850@frodo.ciam.unibo.it> To: CHEMISTRY@ccl.net Subject: Problem with NEWZMAT Hello Netters, I attempted to convert a Macromodel file in a Z-matrix with NEWZMAT (Gaussian 92/DFT, Revision G.1) using a template Z-matrix. Command line is: newzmat -immodel -ozmat -tzmat name_of_MacroModel_file Message-Id: <9406221448.AA19574@gwdu20.gwdg.de> Subject: charmm-code for less than 12000$ To: chemistry@ccl.net Date: Wed, 22 Jun 1994 16:48:00 +0200 (MET DST) Content-Type: text Content-Length: 889 Hello world! Can anybody tell me whether the program "charmm" of Professor Karplus in Harvard is available as shareware or from somewhere else, eg. directly from Prof. Karplus and if so, can you furnish me with email-address of Prof. Karplus or somebody else? The european price for the source code is ~12000 US$, purchased by MSI. Many thanks in advance Karsten -- ::::::::::::::::::::::::::::::::::::::::::::::::::::::: | Karsten Kemeter | | | | Max-Planck-Institut fuer Biophysikalische Chemie | | Abteilung Laserphysik | | | | Am Fassberg | | 37077 Goettingen | | | | Tel.: xx49/551/201-339 | | FAX.: xx49/551/201-341 | | e-mail: kkemete1@gwdg.de | ::::::::::::::::::::::::::::::::::::::::::::::::::::::: From bryan@chem.columbia.edu Wed Jun 22 15:22:37 1994 Received: from amazon.chem.columbia.edu for bryan@chem.columbia.edu by www.ccl.net (8.6.9/930601.1506) id OAA12391; Wed, 22 Jun 1994 14:29:18 -0400 Received: by amazon.chem.columbia.edu id AA15991 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Wed, 22 Jun 1994 14:29:47 -0400 Date: Wed, 22 Jun 1994 14:29:47 -0400 From: netraM nayrB Message-Id: <199406221829.AA15991@amazon.chem.columbia.edu> To: chemistry@ccl.net Subject: MP2 hyperpolarizabilities for G92? With Gaussian 92 I can get analytic (as opposed to finite-field) polarizabilities and hyperpolarizabilities at the Hartree-Fock level by using the following line: # HF/6-31G** POLAR But when I try this at MP2 level, # MP2/6-31G** POLAR I only get MP2 polarizabilities. No hyperpolarizabilities. Page 37 of the G92 User's Guide says both should come out when doing RHF, UHF, or MP2. Has anyone had any experience with this and gotten MP2 hyperpolarizabilities from G92? Bryan From DSMITH@uoft02.utoledo.edu Wed Jun 22 16:22:13 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.9/930601.1506) id PAA13982; Wed, 22 Jun 1994 15:55:46 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HDUJRKPBL000138M@UOFT02.UTOLEDO.EDU>; Wed, 22 Jun 1994 15:55:25 EST Date: Wed, 22 Jun 1994 15:55:25 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Morokuma energy partition summary available To: chemistry@ccl.net Message-id: <01HDUJRKPL8M00138M@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Back in March, I asked for references and comments on the Morokuma energy partition scheme. I have posted the answers (19 in all) in a file called morokuma.ccl in the pub.chemistry directory at the University of Toledo. Instructions for obtaining this file via anonymous ftp are attached. Doug Douglas A. Smith (WATCH FOR CHANGES IN THIS .SIG IN THE NEAR FUTURE) Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu ========== ftp FTP.UTOLEDO.EDU (or 131.183.1.4) login: anonymous password: your_e-mail_address (please !). ftp> cd [.CHEMISTRY] ftp> ls or dir (to get the listing of all files which are there. Note this is a VAX VMS machine and ls -l will not work. ls will get you a short list, while dir will get you the more informative list, including sizes and dates of files.) ftp> get file_you_want. ftp> quit. From PHTH1@cc.newcastle.edu.au Wed Jun 22 19:22:14 1994 Received: from BROLGA.NEWCASTLE.EDU.AU for PHTH1@cc.newcastle.edu.au by www.ccl.net (8.6.9/930601.1506) id TAA16377; Wed, 22 Jun 1994 19:16:08 -0400 Received: from cc.newcastle.edu.au by cc.newcastle.edu.au (PMDF V4.2-15 #6545) id <01HDVJUDY10W91YGH6@cc.newcastle.edu.au>; Thu, 23 Jun 1994 09:15:38 +1000 Date: Thu, 23 Jun 1994 09:11:39 +1000 From: Tony Dyson Subject: CCL: fhi93cp DFT code To: CHEMISTRY@ccl.net Message-id: <01HDVK2N18WO91YGH6@cc.newcastle.edu.au> MIME-version: 1.0 Content-type: TEXT/PLAIN Content-transfer-encoding: 7BIT Well, in typical internet style, my request for help with a NAG implementation of fhi93cp has resulted in more "how do I get fhi93cp" messages than help messages! :-) Anyhow, for those who are interested, the code can be obtained by anonymous ftp at 141.14.129.9:/pub/physics/fhi93cp/fhi93cp.tar.Z I got this information from the document announcing the workshop I am going to later this year dealing with DFT calculations, so I _presume_ this means the code is in the public domain. However if you want to be sure of this, you will need to contact the authors yourself. I'm still hoping someone comes up with a NAG version! Tony Dyson Surface Theory Uni of Newcastle Australia From C867BUC%SEMOVM.BITNET@phem3.acs.ohio-state.edu Wed Jun 22 19:23:41 1994 Received: from phem3 for C867BUC%SEMOVM.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.9/930601.1506) id SAA16000; Wed, 22 Jun 1994 18:43:09 -0400 Received: from SEMOVM (C867BUC@SEMOVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HDUPQ4JPJ48Y8BVE@phem3.acs.ohio-state.edu>; Wed, 22 Jun 1994 18:43:02 EDT Date: Wed, 22 Jun 1994 16:21:59 -0500 (CDT) From: "Anthony J. Duben" Subject: deja vu all over again To: chemistry@ccl.net Message-id: <22JUN94.17676011.0058.MUSIC@SEMOVM> Content-transfer-encoding: 7BIT Netters, The contributions from Zacher and Irikura are deja vu all over again. We boomers who got our Ph.D.s in 1969 and following (mine was 1970) recall how the bottom fell out of the market then and how immigration policy was then much like as it is now -- skimming the cream of the foreign Ph.D. population. On the one hand, as one whose parents were foreign born, I would hate to see artificial barriers set up to immigrants. On the other hand, I see the government's immigration policy a tool of those whose job is to fill vacancies. (If they don't have 500 applications for every opening, they have a labor shortage.) I wonder how many of the would be immigrants are from developing countries and how many are recruited from the well paid laboratories and universities of the European Union and Japan. And then we have people whose only goal is to drive a cab in Miami -- and eat regularly -- who are sent back into a hell hole. Tony Duben ********************************************************************** Anthony J. Duben Southeast Missouri State University Computer Science Department, Mail Stop 6800 1 University Plaza Cape Girardeau MO 63701-4799 voice: (314) 651-2194 FAX: (314) 651-2244 bitnet: C867BUC@SEMOVM internet: C867BUC@SEMOVM.SEMO.EDU ********************************************************************** From jle@world.std.com Wed Jun 22 20:22:18 1994 Received: from ftp.std.com for jle@world.std.com by www.ccl.net (8.6.9/930601.1506) id UAA16776; Wed, 22 Jun 1994 20:12:32 -0400 Received: from world.std.com by ftp.std.com (8.6.8.1/Spike-8-1.0) id UAA01418; Wed, 22 Jun 1994 20:12:34 -0400 Received: by world.std.com (5.65c/Spike-2.0) id AA05467; Wed, 22 Jun 1994 20:12:31 -0400 Date: Wed, 22 Jun 1994 20:12:31 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199406230012.AA05467@world.std.com> To: chemistry@ccl.net Subject: Questions regarding MM3 atom types... Folks, There are three atom types which I can't seem to figure out: 16 - sulfonium sulfur 70 - ketonium oxygen 71 - ketonium carbon I tried S(CH3) with the sulfur as type 16, but MM3 dies with error messages about wrong number of bound atoms. I also tried calling it a 15, 17 or 18 (assuming it would be retyped), but it didn't help. I tried CH2-O-CH3 with the 70/71 type pair, - the program accepted the type assignments (and complained about missing params, which isn't my concern). Is this a reasonable structure for types 70/71? Any guidance/comments accepted! Joe Leonard jle@world.std.com P.S. I'm using MM3(92) for those who are interested. From friedman@tammy.harvard.edu Wed Jun 22 20:22:56 1994 Received: from tammy.harvard.edu for friedman@tammy.harvard.edu by www.ccl.net (8.6.9/930601.1506) id TAA16566; Wed, 22 Jun 1994 19:29:45 -0400 Received: by tammy.harvard.edu (5.64/10.0) id AA09417; Wed, 22 Jun 94 19:16:14 -0400 Date: Wed, 22 Jun 94 19:16:14 -0400 From: friedman@tammy.harvard.edu (Dawn Friedman) Message-Id: <9406222316.AA09417@tammy.harvard.edu> To: chemistry@ccl.net Subject: In-House vs. Contracted Mol Modelling/Drug Design Cc: friedman@tammy.harvard.edu Email me if you'd like to provide answers to the following questions: 1) Do most pharmaceutical firms have in-house molecular modelling departments? 2) How large are these departments in proportion to the rest of the company? 3) Are there any firms that provide molecular modelling services on a consulting basis? Has anyone here dealt with such a firm (or worked for one? Or "are one"?) 4) What's the minimum hardware/software needed to create a molecular modelling facility with a shot at actually helping drug designers? What's the minimum personnel? Is one hyperactive system manager enough, or will she have a nervous breakdown from trying to teach modelling to the chemists while keeping the system running? Would a chemist with some computer background be better than a computer type with some chemistry background, or will they differ only in the details of their suicide notes ? I do not, repeat NOT, want to bring a new (or reincarnated old) holy war to the list, so please email, don't post. Summaries will be emailed to those who express an interest. Many thanks, Dawn friedman@tammy.harvard.edu "Heteroaromatics and other compounds with amusing MOs" From DSMITH@uoft02.utoledo.edu Wed Jun 22 22:22:16 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.9/930601.1506) id VAA17481; Wed, 22 Jun 1994 21:31:04 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HDUV2485WG0013D5@UOFT02.UTOLEDO.EDU>; Wed, 22 Jun 1994 21:29:13 EST Date: Wed, 22 Jun 1994 21:29:13 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: COMP Newsletter (Spring/Summer 1994 issue) on-line! To: chemistry@ccl.net, mmodinfo@uoft02.utoledo.edu, hyperchem@autodesk.com Message-id: <01HDUV248FJM0013D5@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY, MMODINFO, HYPERCHEM MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Computational Chemists and Others: The Spring/Summer issue of the COMP Newsletter, the official publication of the Computers in Chemistry Division of the American Chemical Society, is now available on-line. This issue contains 28 pages of useful articles and information about the COMP division, upcoming meetings, and other topics of interest. A partial table of contents includes: Electronic Discussion Forum for Computational Chemists by Jan Labanowski and Charles Bender Northern Illinois University Chemistry Gopher Site by Steve Bachrach A Sea-Change in Chemical Communication: Gophers and World-Wide-Web Systems by Henry Rzepa Opportunities in Computational Chemistry by Allen Richon and Merry Ambos Workshop on Building a Collaboratory in Environmental and Molecular Science by Richard Kouzes, James Myers and John Price Mosaic - You gotta have it! by Tom Pierce You can obtain the Newsletter in any one of four formats: text only (no graphics) 105 KB rich text format or .RTF (no graphics) 139 KB encapsulated Postscript (no graphics) 734 KB encapsulated Postscript (with graphics) 7,560 KB These are available via anonymous ftp as newslet1.txt, newslet1.rtf, compnop.eps and compp.eps in /pub/chemistry/documents/COMP_Newsletter. They are also available at the via Gopher and WWW at CCl. These files, plus their zipped equivalents, are also available at the University of Toledo via anonymous ftp. The zipped files can be unzipped using pkzip/pkunzip, and are significantly smaller (the files are 40 KB, 43 KB, 227 KB and 1,141 KB, respectively). To access this site, follow the instructions below. ftp FTP.UTOLEDO.EDU (or 131.183.1.4) login: anonymous password: your_e-mail_address (please !). ftp> cd [.MMOD] for mail archives or cd [.CHEMISTRY....] for all other files. ftp> ls or dir (to get the listing of all files which are there. Note this is a VAX VMS machine and ls -l will not work. ls will get you a short list, while dir will get you the more informative list, including sizes and dates of files.) ftp> get file_you_want. ftp> quit. The newsletter also contains a form for joining the COMP Division. Please take advantage of it, you get quite a lot for only $5 per year. The next newsletter, the Fall/Winter edition, will be prepared following the fall 1994 ACS Meeting in Anaheim. Persons interested in contributing a piece or an advertisement are welcome to contact me. Douglas A. Smith (WATCH FOR CHANGES IN THIS .SIG IN THE NEAR FUTURE) Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu