From bio320@cvx12.inet.dkfz-heidelberg.de Fri Feb 5 10:07:30 1993 Date: Fri, 5 Feb 1993 09:07:30 +0100 From: Friedrich Rippmann Message-Id: <199302050807.AA18054@cvx12.inet.dkfz-heidelberg.de> To: CHEMISTRY@ccl.net Subject: Daresbury Synchrotron I am not a crystallographer but as a modeller I would be interested to hear what the current status of the Daresbury Synchrotron is. I have heard rumours that the Synchrotron will cease to operate because of lack of funds. Could some kind soul tell me what is going on? Regards, Friedrich Rippmann ------------------------------------------------------------------------------- Dr. Friedrich Rippmann work: c/o E.MERCK home: Pha Fo Chem, Drug Design Schroederstrasse 72 6100 Darmstadt 6900 Heidelberg 1 POBox 4119 +49-6221-413366 +49-6151-726290 Email: bio320@cvx12.inet.dkfz-heidelberg.de Fax ... 710757 -------------------------------------------------------------------------------- From schuetz@iacrs2.unibe.ch Fri Feb 5 11:25:33 1993 From: schuetz@iacrs2.unibe.ch (Martin Schuetz) Message-Id: <9302050925.AA22547@iacrs2.unibe.ch> Subject: G92 transition states (fwd) To: chemistry@ccl.net Date: Fri, 5 Feb 1993 10:25:33 +0100 (NFT) Forwarded message: > From root Fri Feb 5 00:36:32 1993 > Date: Thu, 4 Feb 1993 18:14:49 GMT > From: Dr D Buttar > Message-Id: <14833.199302041814@violet.csv.warwick.ac.uk> > To: chemistry@ccl.net > Subject: G92 transition states > Sender: chemistry-request@ccl.net > Errors-To: owner-chemistry@ccl.net > Precedence: bulk > > > When looking for transition states using Gaussian92 i find it is > very important to have a very good initial structure otherwise i > receive the error message > > -wrong number of negative eigenvalues > > and the optimization terminates. However the GAMESS92(M.Guest and > P. Sherwood) which uses the Cerjan and Miller "trust-region" > algorithm is able to locate transition states starting from > the same starting point that would be unsuitable for a gaussian92 > calculation. Does anyone know if it is possible to force the > gaussian program to continue the optimization even though it > initially locates the wrong number of negative eigenvalues in the > second derivative matrix ?. > Additionally does anyone have any suggestions for a systematic > method of estimating reasonable starting points for transition > state optimizations. > > use option opt=(ts,noeigentest).... hope that helps -- Martin Schuetz Phone: +41 31 65 42 40 Institute for Physical Chemistry FAX: +41 31 65 44 99 University of Berne Switzerland schuetz@iacrs2.unibe.ch From 71127.1231@compuserve.com Fri Feb 5 04:28:33 1993 Date: 05 Feb 93 09:28:33 EST From: Elliot King <71127.1231@compuserve.com> To: Subject: Call for Papers Message-Id: <930205142832_71127.1231_DHG61-4@CompuServe.COM> If this is appropriate, I would appreciate it if you would post it on the computational chemistry network. Thanks, Elliot King 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. From ivan@gandalf.ciam.unibo.it Fri Feb 5 17:17:32 1993 Date: Fri, 5 Feb 1993 16:17:32 +0100 From: ivan@gandalf.ciam.unibo.it (Ivan Rossi) Message-Id: <9302051517.AA04936@gandalf.ciam.unibo.it> To: chemistry@ccl.net Subject: Re: calculations on solids Kevin Moore asks: "...Are there any other programs out there that will allow one to do calculations on solids?..." One of these is CRYSTAL, developed by Prof. Pisani group in Torino (Italy) It does RHF calculations on crystal lattices CRYSTAL 88 was available through QCPE, but now the new version, CRYSTAL 92 is distributed directly by Torino University. I think that the new version could do ROHF and UHF too. Ivan Rossi ivan@gandalf.ciam.unibo.it From hcj@gull.uncc.edu Fri Feb 5 02:14:14 1993 Date: Fri, 5 Feb 93 10:14:14 -0800 From: hcj@gull.uncc.edu (Harry C. Johnson) Message-Id: <9302051814.AA18116@gull.uncc.edu> To: chemistry@ccl.net Subject: MM2 bond types In response to my message about MM2 bond types: -------------------------------- it's not in the input explicitly, but it also does not have to: it's in the atom types: C(sp3)-C(sp3) = 1-1 got to be single C(sp3)-C(sp2) = 1-2 got to be single, too (see below) C(sp2)-C(sp2) = 2-2 will be a double bond C(sp)-C(sp) = 4-4 will be a triple bond C(sp3)-C(sp1) = 1-4 will be a single bond, because C(sp3) can't have anything else. C(sp2)-C(sp1) = 2-4 will be a single bond, because nothing else fits in between. ---------------------------- However, in a conjugated system, you can have a single bond between two C(sp2). MM2 has adjustments(sslope and tslope) that can be applied to the stretching constants for different bond orders, if you know what those bond orders are. Thanks to those who did respond, and any further help would be appreciated. ============================================================================= 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 ============================================================================= From DSMITH@uoft02.utoledo.edu Fri Feb 5 07:44:45 1993 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 Message-Id: <01GUD2T924DK0009T7@UOFT02.UTOLEDO.EDU> 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 From PAUFFINGER@boltzmann.chem.wesleyan.edu Fri Feb 5 14:25:35 1993 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 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 From bishop@lisboa.ks.uiuc.edu Fri Feb 5 09:11:04 1993 From: Tom Bishop Message-Id: <9302052111.AA02749@lisboa.ks.uiuc.edu> Date: Fri, 5 Feb 93 15:11:04 -0600 To: chemistry@ccl.net Subject: e-mail address /structural analysis programs 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 . From jkl@ccl.net Fri Feb 5 11:24:13 1993 From: Jan Labanowski 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... 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 From igorl@uiuc.edu Fri Feb 5 21:34:31 1993 Message-Id: <9302060233.AB14494@mars.ncsa.uiuc.edu> Date: Fri, 5 Feb 1993 20:34:09 -0600 To: chemistry@ccl.net From: igorl@uiuc.edu (Igor Livshits) Subject: Re: 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. Gopher servers are an excellent source of email addresses and other related tidbits about people of the Internet community around the world. Igor _____ >from home, e: igorl@uiuc.edu, w: (217) 244-5606