From bobby_clark@quickmail.clemson.edu Fri Feb 5 15:45:31 1993 Message-Id: <9302061509.AA14362@hubcap.clemson.edu> Date: 6 Feb 1993 09:57:31 -1812 From: "Bobby Clark" Subject: E-mail search To: chemistry@ccl.net Mail*Link(r) SMTP E-mail search hy, Does anybody on the net, know the E-mail address or perhaps the phone number of Dr. O. Steinhauser, or Dr. H. Schreiber in Vienna ? Thanks for any help Pascal Auffinger PAUFFINGER@BOLTZMANN.WESLEYAN.EDU --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- ------------------ RFC822 Header Follows ------------------ Received: by quickmail.clemson.edu with SMTP;5 Feb 1993 20:53:07 -1812 Received: for chemistry-request@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA17327; Fri, 5 Feb 1993 14:25:43 -0500 Received: from boltzmann.chem.wesleyan.edu for PAUFFINGER@boltzmann.chem.wesleyan.edu by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA16526; Fri, 5 Feb 1993 13:39:02 -0500 Message-Id: <199302051839.AA16526@oscsunb.ccl.net> Date: 5-FEB-1993 14:30:50.26 From: Pascal Auffinger Subject: E-mail search To: chemistry@ccl.net Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk From bobby_clark@quickmail.clemson.edu Fri Feb 5 15:56:20 1993 Message-Id: <9302061510.AA14603@hubcap.clemson.edu> Date: 6 Feb 1993 10:08:20 -1812 From: "Bobby Clark" Subject: Memory and CPU for Stardent To: chemistry@ccl.net Mail*Link(r) SMTP Memory and CPU for Stardent I am looking for sources of additional memory and CPU's for a Stardent P/3000. (now serviced by Kubota Pacific). Does any one know any alternatives to going through Kubota. I would also be interested in people trying to unload a machine or parts of one. Thank you. -Jonathan -------------- Jonathan G. Harris harris@athena.mit.edu Department of Chemical Engineering tel(617)253-5273 Room 66-450, MIT, 25 Ames St, Cambridge, MA 02139 fax(617)253-9695 --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- ------------------ RFC822 Header Follows ------------------ Received: by quickmail.clemson.edu with SMTP;4 Feb 1993 21:12:53 -1812 Received: for chemistry-request@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA24613; Thu, 4 Feb 1993 12:48:35 -0500 Received: from Athena.MIT.EDU (ATHENA-AS-WELL.MIT.EDU) for harris@Athena.MIT.EDU by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA24037; Thu, 4 Feb 1993 12:17:18 -0500 Received: from M66-558-1.MIT.EDU by Athena.MIT.EDU with SMTP id AA11249; Thu, 4 Feb 93 12:17:17 EST Received: by m66-558-1.MIT.EDU (5.61/4.7) id AA10346; Thu, 4 Feb 93 12:17:14 -0500 Message-Id: <9302041717.AA10346@m66-558-1.MIT.EDU> To: chemistry@ccl.net Subject: Memory and CPU for Stardent P/3000. Date: Thu, 04 Feb 93 12:17:12 EST From: (Jonathan G. Harris, Dept. of Chem Eng, MIT) Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk From bobby_clark@quickmail.clemson.edu Fri Feb 5 15:38:45 1993 Message-Id: <9302061507.AA14165@hubcap.clemson.edu> Date: 6 Feb 1993 09:50:45 -1812 From: "Bobby Clark" Subject: No e-mail inquiries, please To: chemistry@ccl.net Mail*Link(r) SMTP No e-mail inquiries, please Dear CCL subscribes, With the latest landslide of messages soliciting e-mail addresses, I need to interfere, since this kinds of questions are strongly discouraged by our rules. If you do not adhere to the rules you will soon talk to yourself only, since people are unsubscribing. Before you post something to the list, please read the rules of this list. To get the rules, send a one-line message: send help from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET and the rules will be forwarded automatically to your mailbox. You can also retrieve them from the archives of Computational Chemistry List via ftp: ftp www.ccl.net or ftp 128.146.36.48 Login: anonymous Password: your_e-mail address ftp> cd pub/chemistry ftp> get help ftp> quit Thank you for your cooperation. Jan Labanowski Ohio Supercomputer Center jkl@ccl.net --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- ------------------ RFC822 Header Follows ------------------ Received: by quickmail.clemson.edu with SMTP;5 Feb 1993 23:16:21 -1812 Received: for chemistry-request@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA20318; Fri, 5 Feb 1993 17:25:47 -0500 Received: from krakow.ccl.net for jkl@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA19358; Fri, 5 Feb 1993 16:24:14 -0500 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (5.65c+KVa/920428.1525) id AA09855; Fri, 5 Feb 1993 16:24:13 -0500 Date: Fri, 5 Feb 1993 16:24:13 -0500 Message-Id: <199302052124.AA09855@krakow.ccl.net> To: chemistry@ccl.net Subject: No e-mail inquiries, please... Cc: jkl@ccl.net Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk From bobby_clark@quickmail.clemson.edu Fri Feb 5 15:55:32 1993 Message-Id: <9302061510.AA14628@hubcap.clemson.edu> Date: 6 Feb 1993 10:07:32 -1812 From: "Bobby Clark" Subject: Hypergolic propellants To: chemistry@ccl.net Mail*Link(r) SMTP Hypergolic propellants I made a small discovery this morning using AM1: hydrazine (N2H4) and dinitrogen tetroxide (N2O4) have molecular orbital energies that are nearly the same on either side of and including the HOMO and LUMO. This isn't too surprising since the geomoetries and electronegativities are about the same. We here at the rocket ranch call this pair "hypergolic" propellants because of their spontaneous ignition on contact with eachother. In the opinion of the more experienced netters is this reaction explained soley in terms of frontier orbital interaction? Do polarizabilities or virtual orbitals come into play? Is stereochemistry significant? Pat Hogue --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- ------------------ RFC822 Header Follows ------------------ Received: by quickmail.clemson.edu with SMTP;4 Feb 1993 21:29:40 -1812 Received: for chemistry-request@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA26347; Thu, 4 Feb 1993 14:25:44 -0500 Received: from mosquito.den.mmc.com for hogue@mosquito.den.mmc.com by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA26038; Thu, 4 Feb 1993 14:06:07 -0500 Received: by mosquito.den.mmc.com (4.1/1.34.a) id AA00952; Thu, 4 Feb 93 12:06:03 MST Date: Thu, 4 Feb 93 12:06:03 MST From: hogue@mosquito.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9302041906.AA00952@mosquito.den.mmc.com> To: chemistry@ccl.net Subject: Hypergolic propellants Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk From bobby_clark@quickmail.clemson.edu Fri Feb 5 15:38:34 1993 Message-Id: <9302061507.AA14194@hubcap.clemson.edu> Date: 6 Feb 1993 09:50:34 -1812 From: "Bobby Clark" Subject: e-mail address /structural To: chemistry@ccl.net Mail*Link(r) SMTP e-mail address /structural hello netters, does anyone know the email address of either D.J. Barlow or J.M. Thornton both are at Dept of Crystallography Birkbeck College London Malet Street, London or i presume equivalently Dept of Pharmacy and Pharmacology Kings College London Manresa Road, London They have written a program called Hbend which analyzes protein strucutures, in particular alpha helices. Or if you don't know these e-mail addresses but do know of a wonderful package for analyzing protein and preferably dna structures then please let me know. In particular, I'm trying to fit axises to alpha helices and to DNA double helices . --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- ------------------ RFC822 Header Follows ------------------ Received: by quickmail.clemson.edu with SMTP;5 Feb 1993 23:20:41 -1812 Received: for chemistry-request@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA19403; Fri, 5 Feb 1993 16:26:07 -0500 Received: from lisboa.ks.uiuc.edu for bishop@lisboa.ks.uiuc.edu by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA19133; Fri, 5 Feb 1993 16:11:45 -0500 Received: from moskva by lisboa.ks.uiuc.edu (NX5.67c/NX3.0M) id AA02749; Fri, 5 Feb 93 15:11:19 -0600 From: Tom Bishop Message-Id: <9302052111.AA02749@lisboa.ks.uiuc.edu> Received: by moskva.ks.uiuc.edu (NX5.67c/NX3.0X) id AA10602; Fri, 5 Feb 93 15:11:04 -0600 Date: Fri, 5 Feb 93 15:11:04 -0600 Received: by NeXT.Mailer (1.87.1) Received: by NeXT Mailer (1.87.1) To: chemistry@ccl.net Subject: e-mail address /structural analysis programs Reply-To: bishop@lisboa.ks.uiuc.edu Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk X-Caution: User has inserted an Explicit Reply-To From bobby_clark@quickmail.clemson.edu Fri Feb 5 15:55:54 1993 Message-Id: <9302061510.AA14614@hubcap.clemson.edu> Date: 6 Feb 1993 10:07:54 -1812 From: "Bobby Clark" Subject: MM2 bond types To: CHEMISTRY@ccl.net Mail*Link(r) SMTP MM2 bond types I am writing a program to use genetic algorithms for geometry optimizations. For the energy calculations I am trying to use the MM2 force field, but I do not know how to get the type of bond, i.e. single, double or triple, from an MM2 input file. Any information would be appreciated. I have read the manual but have found nothing that helps with this problem. Thank you in advance for your assistance. ============================================================================= Harry C. Johnson IV Phone: (704)547-4339 E-Mail: hcj@gull.uncc.edu Department of Chemistry University of North Carolina at Charlotte Charlotte, North Carolina 28223 "Seems to me, its all just chemistry..." -Neil Peart ============================================================================= --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- ------------------ RFC822 Header Follows ------------------ Received: by quickmail.clemson.edu with SMTP;4 Feb 1993 21:29:32 -1812 Received: for chemistry-request@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA28399; Thu, 4 Feb 1993 16:25:51 -0500 Received: from ncnoc.concert.net for hcj@gull.uncc.edu by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA28250; Thu, 4 Feb 1993 16:16:18 -0500 Received: from mosaic.uncc.edu by ncnoc.concert.net (5.59/tas-concert/8-12-92) id AA04071; Thu, 4 Feb 93 16:16:17 -0500 Received: from gull.uncc.edu by mosaic.uncc.edu (4.1/SMI-4.1) id AA29765; Thu, 4 Feb 93 16:16:15 EST Received: by gull.uncc.edu (911016.SGI/890607.SGI) (for CHEMISTRY@ccl.net) id AA17390; Thu, 4 Feb 93 16:23:26 -0800 Date: Thu, 4 Feb 93 16:23:26 -0800 From: hcj@gull.uncc.edu (Harry C. Johnson) Message-Id: <9302050023.AA17390@gull.uncc.edu> To: CHEMISTRY@ccl.net Subject: MM2 bond types Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk From bobby_clark@quickmail.clemson.edu Fri Feb 5 15:49:13 1993 Message-Id: <9302061510.AA14488@hubcap.clemson.edu> Date: 6 Feb 1993 10:01:13 -1812 From: "Bobby Clark" Subject: job vacancy To: chemistry@ccl.net Mail*Link(r) SMTP job vacancy 5 February '93 CompChem Bulletin Board US E-mail: chemistry@ccl.net Dear Manager Is it possible to place details of a job vacancy with you? If so here are the details. I would appreciate info from you about your bboard, access etc. and whether my notice has been placed. Sincerely Dr Jill E. Gready ___________________________________________________ A new postdoctoral position is available on a project concerned with the computer-aided design and development of mechanism- based pteridine-cofactor analogues of dihydrofolate reductase as new antifolate drugs. The work involves study of some chemical properties of several classes of heterocyclic compounds and related studies of their binding to different species of the enzyme. The results are being used in interpreting existing experimental data and developing structure/activity relationships, and in providing ideas for design of further "lead" compound classes. The computing facilities are excellent at international standard, with laboratory-based IBM and SGI Risc workstations for some computation and graphics and access to a variety of supercomputers including a Fujitsu VP2200. The University also has a new visualization laboratory with several INDIGO workstations and a small CRAY and which provides for a variety of hard media output. A range of brand-name and locally-developed qm and MD software is being used and the project will require the use of most computational and graphical methodologies. The lab is also undertaking the synthesis and enzyme inhibition and binding studies for the designed compounds, so it is quite a stimulating multidisciplinary environment. The experimental and theoretical group on the project comprises three postdoctoral associates and three graduate students, with another two theoretical PhD's on other projects. The salary is between $A36,000 and $A39,000 and the position is available immediately for up to two years. Some travel funds may be available. Further information from Dr Jill Gready 61- 2-692-3907 (phone), or 61-2-692-4726 (FAX) or gready_j@summer.chem.su.oz.au Applications (preferably by FAX or E-mail) including CV, list of publications, statement of interests and names and addresses, including phone, FAX numbers and E-mail addresses of at least two referees to: Dr Jill Gready Dept of Biochemistry University of Sydney Sydney NSW 2006 AUSTRALIA ___________________________________________________ --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- ------------------ RFC822 Header Follows ------------------ Received: by quickmail.clemson.edu with SMTP;5 Feb 1993 02:01:47 -1812 Received: for chemistry-request@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA02035; Thu, 4 Feb 1993 20:25:46 -0500 Received: from summer.chem.su.oz.au for GREADY_J@SUMMER.CHEM.SU.OZ.AU by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA02022; Thu, 4 Feb 1993 20:25:20 -0500 Date: Fri, 5 Feb 1993 12:28:21 +1100 (EST) From: GREADY_J@SUMMER.CHEM.SU.OZ.AU Message-Id: <930205122821.20208d2a@SUMMER.CHEM.SU.OZ.AU> Subject: job vacancy To: chemistry@ccl.net X-Vmsmail-To: SMTP%"chemistry@ccl.net" Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk From bobby_clark@quickmail.clemson.edu Fri Feb 5 15:45:42 1993 Message-Id: <9302061509.AA14358@hubcap.clemson.edu> Date: 6 Feb 1993 09:57:42 -1812 From: "Bobby Clark" Subject: Call for Papers To: chemistry@ccl.net Mail*Link(r) SMTP Call for Papers To all computational chemists and chemists who use computers: I am the chairman for the Molecular Modeling/Computational Chemistry track at the 8th Scientific Computing and Automation Conference, which will be 11-13 October, 1993. I want to extend to all of you an invitation to attend and present. The following message will provide more details and an initial point of contact for more information. Doug Smith ============================================================================= Call for Papers: The Eighth Annual Scientific Computing & Automation Conference: The Summit For Scientific Computing October 11 to 13, 1993 at Hyatt Regency, Crystal City, VA, near Washington, D.C. The Scientific Computing & Automation Conference is an interdisciplinary conference which reports on the use of new computing and automation in the scientific and engineering workplace. This year the conference will focus on the effective use of computing and automation technology in the following applications areas: LIMS, Computational Chemistry and Molecular Modeling, Scientific Visualization, Data Acquisition and Analysis, Statistics and Design of Experiments, Industry Standards Development, Lab Automation, Robotics and Systems Integration. But presentation proposals in other application areas are also welcome. The deadline for one page presentation proposals is April 1. Presentations should be about the use of new technology rather than reporting specific results and should be crafted towards problem solving for an interdisciplinary audience. People from the academic, government and private sectors are invited to submit proposals. If you are interested in making a presentation about your use of computing and automation technology please contact Elliot King Ph.D., Conference Director, at 6951 Copperbend Ln, Baltimore, MD 21209, Tel: 410-602-1836, Fax: 410-602-1875, E-Mail: (Internet) 71127.1231@compuserve.com or king@loyola.edu. ============================================================================ Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- ------------------ RFC822 Header Follows ------------------ Received: by quickmail.clemson.edu with SMTP;5 Feb 1993 20:35:52 -1812 Received: for chemistry-request@ccl.net by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA16360; Fri, 5 Feb 1993 13:26:39 -0500 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA15664; Fri, 5 Feb 1993 12:45:21 -0500 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-6 #042B1) id <01GUD2T924DI0009T7@UOFT02.UTOLEDO.EDU>; Fri, 5 Feb 1993 12:44:46 EST Date: Fri, 05 Feb 1993 12:44:45 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Call for Papers To: chemistry@ccl.net Cc: hyperchem@autodesk.com, mmodinfo@uoft02.utoledo.edu, 71127.1231@compuserve.com Message-Id: <01GUD2T924DK0009T7@UOFT02.UTOLEDO.EDU> X-Envelope-To: chemistry@ccl.net X-Vms-To: CHEMISTRY X-Vms-Cc: HYPERCHEM, MMODINFO, KING Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk From ajay@cgl.ucsf.edu Sat Feb 6 06:29:01 1993 Date: Sat, 6 Feb 93 14:29:01 -0800 From: ajay@cgl.ucsf.edu Message-Id: <9302062229.AA16331@marx.ucsf.EDU> To: chemistry@ccl.net Subject: Genetic Algorithm Applications Hi Folks, i wanted to get references on the work done using Genetic Algorithms in Computaional Chemistry/Biology problems. Any and all help would be much appreciated. Please email and if there is sufficient interest i will summarize. Thanks. ---ajy ajay@cgl.ucsf.edu From mail Sat Feb 6 22:16:24 1993 Date: 06 Feb 1993 22:05:39 -0500 (EST) From: spollack@ester.mse.uc.EDU (S.K. Pollack) Subject: Phosphazene Modeling To: chemistry@ccl.net Message-Id: <9302070305.AA04164@ester> Dear Netters: Has anyone worked out reasonable molecular mechanincs force fields for organophosphazenes: X X | | ....P=N-P=N.... | | X X We are interesting in modeling behavior of the cyclics (and linears) but the commercial packages we have are not parameterized for hypervalent phosphorus. Before we re-invent the wheel by doing ab initio based development of force fields, is it already out there? I have asked Harry Allcock, and he has developed some simple force fields >from his X-ray data on a large number of cyclics. This, however, does not give me information on force constants. Semi-emperical theory (AM1) does badly on the cyclic trimer ring, but not bad on the XPX angle. STO-3G* does do badly either. -- _______________________________________________________________________ Steven K. Pollack | University of Cincinnati | Department of Materials Science | I notice that you are still & Engineering | using polymers! 498 Rhodes Hall ML#12 | - Lt. Commander Montgomery Scott Cincinnati, OH 45221-0012 | U.S.S. Enterprise spollack@ester.mse.uc.edu | ________________________________________________________________________