From owner-chemistry@ccl.net Mon Jul 10 00:22:49 1995 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci5.dmpc.com by www.ccl.net (8.6.10/930601.1506) id AAA06405; Mon, 10 Jul 1995 00:12:33 -0400 Received: by gatekeeper.es.dupont.com; id AA20995; Mon, 10 Jul 95 00:10:47 -0400 Received: from [204.29.16.8] (llm200143.dmpc.com) by chemsci5.dmpc.com (5.0/SMI-SVR4) id AA13602; Mon, 10 Jul 1995 00:09:44 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora 1.5.1 for Macintosh X-Url: http://www.halcyon.com/stouten/index.html Date: Mon, 10 Jul 1995 00:08:46 -0500 To: chemistry@ccl.net, gromos@igc.chem.ethz.ch From: stoutepf@chemsci5.dmpc.com (Pieter Stouten) Subject: SGI R8000: GROMOS and compiler flags (summary of responses) Cc: bmb5dva@vax.bio.leeds.ac.uk, phil@igc.chem.ethz.ch, tclark@kacha.chem.uh.edu, jmccammon@ucsd.edu, ross@cgl.ucsf.edu, hodgecn@chemsci5.dmpc.com, shankar@ncsa.uiuc.edu, hou@agouron.com, vladimir.shcherbukhin@hassle.se.astra.com, ana@igc.chem.ethz.ch, jle@wavefun.com, volkhard.helms@embl-heidelberg.de, chiremv!andromeda!jeffb@uunet.uu.net Content-Length: 3033 On Fri 30 Jun 1995, I asked the following questions about running GROMOS on SGI R8000's. |1) What Fortran compiler flags does one have to use to generate optimal | GROMOS single-processor executables? I have heard that the standard | flags do not generate code that takes advantage of the R8000's | architecture. Is that true? | |2) I intend to run GROMOS on an 8 processor (R8000's) Power Challenge. Is | there a parallel GROMOS version that also takes advantage of the R8000's | architecture? About four years ago Terry Clark had a parallel Stellar | version. Does anybody know what happened to that version? Is there another | (better?) version that will work on the Power Challenge? I received many useful responses from the following people: Daan van Aalten, Jeff Blaney, Terry Clark, Volkhard Helms, Xinjun Hou, Philippe Hunenberger, Joe Leonard, Andy McCammon, Alain Nanzer, Bill Ross, Vladimir Shcherbukhin and Shankar Subramaniam. Thank you all. 1) A wide variety of compiler flags seem to affect the performance of the code and I got many different recommendations. The concensus was that in order to make use of the R8000 architecture, one must use the following flags: -O3 -mips4 -lfastm -OPT:roundoff=3:IEEE_arithmetic=3 Other flags that were frequently mentioned as influencing performance and accuracy were: -old_rl -r8 -TENV:X=3 -SWP:strict_ivdep=OFF (on IRIX6.1) I cannot vouch for the correctness of the above recommendations as I have not tested different settings myself (yet), nor do we seem to have the relevant man pages (?!), but it is evident that not specifying any flags results in code that is not optimized for an R8000. 2) If one wants to run GROMOS parallel on relatively few processors, there are two options: UHGROMOS and GROMOS_XL. The former is developed by Terry Clark at the University of Houston. For more details contact Terry directly. GROMOS_XL is a GROMOS version whose time-critical routines were rewritten by Michael Schlenkrich (SGI, Basel) and which is distributed (but not guaranteed) by the van Gunsteren group (contact Philippe Hunenberger ). Extensive benchmarking results are available for UHGROMOS on KSR-1, and modest ones for GROMOS_XL on an SGI PowerChallenge, but I have not seen any data for UHGROMOS on a PowerChallenge. Unfortunately a direct comparison of their relative performance on a PowerChallenge has not been carried out (yet?). Hope this helps, Pieter. -- Check out my Shogi page: http://www.halcyon.com/stouten/shogi.html Pieter Stouten, Senior Research Scientist || Nothing shocks me; Computer Aided Drug Design Group || The DuPont Merck Pharmaceutical Company || I am a scientist! P.O. Box 80353, Wilmington, DE 19880-0353 || Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 2813 || Internet: stoutepf@chemsci5.dmpc.com || Indiana Jones From owner-chemistry@ccl.net Mon Jul 10 00:37:50 1995 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.10/930601.1506) id AAA06499; Mon, 10 Jul 1995 00:33:00 -0400 Received: from [138.194.40.148] (mac-40148.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA15103 (5.67b/IDA-1.5 for chemistry@ccl.net); Mon, 10 Jul 1995 14:31:51 +1000 X-Sender: win097@auric.chem.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 10 Jul 1995 14:32:38 +1000 To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net From: D.Winkler@chem.csiro.au (Dr. Dave Winkler) Subject: Summary: software for cluster analysis Here is the summary of responses to the query requesting information on cluster analysis software for the Mac. I was requesting software for statistical cluster analysis and plotting of dendrograms. I was not aware that these terms have meaning in molecular biology and relate to sequence alignment and drawing of phylogenic trees. Many of the responses related to this application. I will only summarize the stats applications. I will send the molecular biology responses to anyone who contacts me, although MacClade seemed the most popular freeware/shareware response. STATISTICAL CLUSTER ANALYSIS AND DENDROGRAMS The most frequent response was to suggest the JMP package from SAS Institute. I obtained a demo version and its seemed quite good. Also suggested was Wishart's CLUSTAN (not suitable for Mac), and the cluster ananlysis and dendrogram capabilities of Sybyl (which I already use and find very good, but are not portable enough to use when I travel). Apart from MacDendro/MacMul etc which I found sufficiently unstable to prompt the initial request, there seems to be nothing available on the net as freeware/shareware. Thanks to all who responded to my query. Cheers, Dave Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.chem.csiro.au From owner-chemistry@ccl.net Mon Jul 10 01:22:51 1995 Received: from phem3 for C867BUC%SEMOVM.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.10/930601.1506) id BAA06880; Mon, 10 Jul 1995 01:08:54 -0400 Received: from SEMOVM (C867BUC@SEMOVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HSOQJ0ZGQ89CDLPR@phem3.acs.ohio-state.edu>; Mon, 10 Jul 1995 01:08:34 EDT Date: Mon, 10 Jul 1995 00:06:40 -0500 (CDT) From: "Anthony J. Duben" Subject: Setting up old SUN workstations To: chemistry@ccl.net Message-id: <10JUL95.00120337.0010.MUSIC@SEMOVM> X-Mailer: MUSIC/SP V3.1.1 Content-transfer-encoding: 7BIT I recently received a donation of some old Sun workstations (a Sun 4/120, the kind that comes in two units that rolls around on wheels; two Sun 4/110; and a Sun 3). They have a lot of use in them yet, if I could only get them running. When I received them, they were entirely disassembled and the original monitors were not included in the donation. I received Tektronix Series 420X terminals instead that I was told I could use, enabling at least Unix command line work. I also received a bunch of manuals EXCEPT the hardware installation manuals. I have only a rough idea what I hook up where, but still things don't work. I would appreciate help from anyone who has experience in setting up any or all of these computers. Please reply directly. Thanks. Tony Duben (c867buc@semovm.semo.edu) ********************************************************************** Anthony J. Duben Southeast Missouri State University Associate Dean, College of Science and Technology Rhodes Bldg. 102C, Mail Stop 6000 1 University Plaza Cape Girardeau MO 63701-4799 voice: (314) 651-2194 FAX: (314) 651-2223 e-mail: C867BUC@SEMOVM.SEMO.EDU ********************************************************************** From owner-chemistry@ccl.net Mon Jul 10 03:37:57 1995 Received: from ailab.ia.ac.cn for zhy@ailab.ia.ac.cn by www.ccl.net (8.6.10/930601.1506) id DAA08698; Mon, 10 Jul 1995 03:29:25 -0400 Received: by ailab.ia.ac.cn id AA00473 (5.67b/IDA-1.5 for CHEMISTRY@ccl.net); Mon, 10 Jul 1995 16:30:45 +0900 Date: Mon, 10 Jul 1995 16:30:45 +0900 From: Zhang HongYu Message-Id: <199507100730.AA00473@ailab.ia.ac.cn> To: CHEMISTRY@ccl.net Subject: conformation of glycoprotein Dear all, Does anyone know any works and references about modeling of conformation of carbohydrate part of glycoprotein? I've searched CA between 1986 and 1993, but got little result. Thanks !! Henry ---------------------------------------------------------------------- Henry Hongyu Zhang, Ph.D. student | email: zhy@ailab.ia.ac.cn Molecular Design Laboratory | zhy@pchsgi25.ipc.pku.edu.cn Institute of Physical Chemistry | Tel: 861-2501490 Peking University | Fax: 861-2501725 Peking 100871 , China | ----------- Too stiff, easily broken Too soft, easily crashed ------------ Old Chinese Saying From owner-chemistry@ccl.net Mon Jul 10 03:52:53 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id DAA08728; Mon, 10 Jul 1995 03:29:37 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA13717; Mon, 10 Jul 95 09:29:31 +0200 X-Nupop-Charset: Swiss Date: Mon, 10 Jul 1995 09:29:29 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <34170.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Two questions Dear Colleagues, I have a molecular viewer that will display MDL MOL, HyperChem .hin, Tripos MOL2, PDB .ent, and MOPAC Z-matrix files. Is there a DOS/Windows/ Linux/Unix/FORTRAN77 programme for converting connection tables in MDL's MACCS format into 3-D structures? If so, what is the final output file for mat of the 3-D structures thus generated? Also, I use the programme ChemWindows 2.1 (SoftShell, Inc.) for drawing chemical structures. On occasion I need to modify such a structure but can- not do it from within ChemWindows, so I copy and paste the .cw2 file into the Windows PAINTBRUSH accessory and make my modifications there. I then try to copy it back into ChemWindows to continue the drawing, but I receive a message from ChemWindows saying that it no longer recognises the file after I have made some subtle changes using PAINTBRUSH. Can anyone suggest how I can successfully copy a PAINTBRUSH-modified .cw2 file back into ChemWindows 2.1? [Please don't advise that I contact SoftShell directly; I have already done so --- twice. The first time I received a package of information about SoftShell products but no answer to my question. The second time I never received an response.] Yours sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From owner-chemistry@ccl.net Mon Jul 10 04:22:55 1995 Received: from swiba9.unibas.ch for bennett@ubaclu.unibas.ch by www.ccl.net (8.6.10/930601.1506) id EAA09517; Mon, 10 Jul 1995 04:15:04 -0400 Received: from yogi.urz.unibas.ch by swiba9.unibas.ch with SMTP (PP); Mon, 10 Jul 1995 10:14:55 +0200 Received: from [131.152.103.3] (131.152.103.3) by ubaclu.unibas.ch (PMDF V4.3-7 #7496) id <01HSP9LLV0CW8Y6KTT@ubaclu.unibas.ch>; Mon, 10 Jul 1995 10:15:08 +0200 Date: Mon, 10 Jul 1995 09:21:34 +0100 From: bennett@ubaclu.unibas.ch (Frederick Bennett) Subject: g94 on convex To: chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Hello all, I have tried once or twice to compile g94 on our Convex using the standard procedure. The helper programs for pre-processing the source are compiled without problems, but when the time comes to call them during the make I get this ... gau-unlimit: Command not found. gau-arflags: Command not found. I guess that the makefile needs a bit of doctoring but what I don't know about Unix scripting could fill an encyclopedia. Has anyone encounterd this problem and solved it? Regards Fred ====================================================== Papernet Address : Frederick R. Bennett Institute for Physical Chemistry Klingelbergstrasse 80 CH-4056 Basel Switzerland Mouthnet Address : [41]-(61)-267-3821 Internet Address : bennett@ubaclu.unibas.ch ====================================================== From owner-chemistry@ccl.net Mon Jul 10 06:37:57 1995 Received: from helix.mdy.univie.ac.at for hs@helix.mdy.univie.ac.at by www.ccl.net (8.6.10/930601.1506) id GAA10309; Mon, 10 Jul 1995 06:28:04 -0400 Received: by helix.mdy.univie.ac.at (940816.SGI.8.6.9/940406.SGI) for CHEMISTRY@ccl.net id MAA20062; Mon, 10 Jul 1995 12:26:02 +0200 From: "Hellfried Schreiber" Message-Id: <9507101225.ZM20060@helix.mdy.univie.ac.at> Date: Mon, 10 Jul 1995 12:25:58 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@ccl.net Subject: Last Call - INT.CONF. FOR MOL.STRUCT.BIOL. - Vienna 95 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii There is a opportunity to sumbit late-braking abstracts for presentation at the >> INTERNATIONAL CONFERENCE ON MOLECULAR STRUCTURAL BIOLOGY << Vienna (Austria), September 17-20, 1995 ================================================================================ ================= the DEADLINE is the 7th of AUGUST, 1995.====================== ================================================================================ For details see below: -------------------------------------------------------------------------------- >> INTERNATIONAL CONFERENCE ON MOLECULAR STRUCTURAL BIOLOGY << Organized by the Austrian Chemical Society Vienna (Austria), September 17-20, 1995 TOPICS: 1) The Impact of Molecular Biology on Structural Biology 2) Biomolecular Structure Determination a) X-Ray Diffraction b) NMR Spectroscopy 3) Dynamics and Function of Biomolecules 4) Computational Methods 5) Protein Engineering and Design VIENNA: The organisers would like to invite you to a new conference in the rapidely expanding field of molecular structural biology. The conference will take place in Vienna, home of waltz, the capital of a fomrer great empire, one of the three centres of the United Nations and a leading host city in the world for important meetings and conferences. Scientific topics to be presented at this conference will highlight the state-of-the-art in biomolecular structure determination in its context of molecular biology, medicine and pharmacology. Scientists from both basic and industrial research are highly welcome to present their results to an interested and enthusiastic audience. In addition to the conference itself, you could take time to explore the wonderful city of Vienna, perhaps wandering through the elegant parks in their autumnal colours before soaking up the rich atmosphere of the renowned Viennese cafes. A reception with the mayor in the historic Rathaus at the end of the first day of presentations will provide a taste of the rich Viennese culture waiting to be discovered. ORGANISING COMMITTEE: A.Kungl, P.Andrews, B.Habermann, H.Schreiber, A.Schrenk SCIENTIFIC COMMITTEE: Chairman: P.Schuster M.Breitenbach, C.Kratky, P.Andrews, H.Schreiber A.Kungl IN COOPERATION WITH Austrian Academy of Sciences Federal Ministry of Economy Federal Ministry of Science and Research SPONSORED BY Wirtschaftskammer Oesterreich SCIENTIFIC PROGRAMME: The scientific programme is designed to cover a broad range of disciplines in molecular structural biology. Topics will be presented in the form of plenary lectures, posters, discussions and exhibitions. Sunday, (17.9) ----------------------------------------------------------------------------- Registration Welcome Cocktail Honory Lecture by H.Neurath Monday, (18.9) ----------------------------------------------------------------------------- 1. The impact of Molecular Biology on Structural Biology C.Cantor (USA) "Application of Streptavidin and Genetically Engineered Variants" T.Blundell (GB) "Protein Super Families: Genome Analyses and Drug Discovery" 2. Biomolecular Structure Determination a) X-Ray Crystallography R.Huber (D) "Proteolytic Enzymes and Their Natural Inhibitors - New Functions and New Structures and No End in Sight" M.Walkinshaw (CH) "Structures and Biological Implications of Series of Cyclophilin-Cyclosporin Crystal Complexes" I.Schlichting (D) "Ligand Binding in Heme Proteins Studied by Kinetic X-Ray Crystallography" Tuesday (19.9.) ----------------------------------------------------------------------------- b) NMR Spectroscopy O.Jardetzky (USA) "Flexibility and Function in a DNA Binding Protein - the Trp-Repressor of E.Coli" P.Roesch (D) "The Structure of Iron-Sulfur Proteins in Solution" C.Dobson (GB) "The Structural Basis of Protein Folding" 3. Dynamics and Function of Biomolecules J.Lakowicz (USA) "Fluorescence Spectroscopic Studies of the Structure and Dynamics of Biomolecules" W.Kuehlbrandt (D) "Structure Determination of Membrane Proteins by High-Resolution Electron Microscopy" H.Frauenfelder (USA) "Dynamics and Function of Biomolecules" Wednesday (20.9.) ----------------------------------------------------------------------------- 4. Computational Methods M.Karplus (USA) "Simulations of Protein Folding From the Native to the Denatured State and Back Again" J.Skolnick (USA) "A Hierarchial Approach to the Prediction of Protein Structures" H.-J.Boehm (D) "New Computational Tools for Structure Based Drug Design" 5. Protein Engineering and Design A.Fersht (GB) "Pathways of Protein Folding" L.Presta (USA) "Protein Engineering of Immunoglobulins and Immunoglobulin-Like Domains" M.Mutter (CH) "De Novo Protein Design" CALL FOR POSTERS ----------------- All those intending to participate in the conference are invited to submit posters presenting original work. Abstracts prepared according to the instructions given below should arrive NOT LATER THAN AUGUST 7th, 1995. The authors will be informed about the provisional acceptance in July, 1995. The presentation of the posters will be finally approved and thus the contribution included in the Book of Abstracts when at least one of the registers before August 1st, 1995. Contributors of outstanding posters will be chosen by the scientific committee to give a 20 minute lecture. Abstracts: Camera-ready single-page abstacts of posters should start with the title of the contribution followed by the author(s) name(s), affiliation(s) and address(es). Abstracts must be typed within an area 16cm wide and 24cm long, centred on a sheet of (about) A4 size (210mm x 297mm). The chosen topic must be assigned by stating its title (see list of topics) in the top right margin. The abstracts should be sent unfolded to the conference secreteriat. Proceedings: Invited lectures presented at the conference will be published in book form. All authors will receive in due course instructions for preparing the manuscript (for type-setting, not camera-ready). The deadline for submitting manuscripts is June 30, 1995. Posters: The size of the posters board is 0.9m (width) x 1.5m (height). All posters will be numbered according to their order in the book abstracts. Thumbtacks, tape and markers will be available in the poster area. Head of Scientific Committee: P.Schuster GENERAL INFORMATION: -------------------- EXHIBITON An exhibition of instruments, accessories, software, literature and other items is planned. Companies interested in displaying their products are kindly requested to contact the conference secretariat. INDUSTRIAL SATELLITE MEETING A half day industrial symposium is planned. Those companies who are interested in presenting up-to-date results obtained on their products in the form of 20 minute lectures are kindly requested to contact the conference secretariat. SOCIAL EVENTS The conference will be opened by the welcome cocktail and buffet in the rooms of the Austrian Bundeswirtschaftskammer on Sunday evening, September 17. On Monday, September 18, the mayor of Vienna will invite the conference participants to the historical Viennese Rathaus. A piano concert will take place on Tuesday, September 19, in the hall of the Austrian Gewerbeverein. A farewell evening at a typical Austrian wine tavern is planned for the evening of Wednesday, September 20. Activities for accompanying persons will include cultural events and visits to places of general interest. REGISTRATION To enjoy the early rates, please complete the enclosed Registration Form and send it to the conference secreteriat before August 1, 1995. Registration Fees: before August 1 after August 1 Regular Participant 4000 ATS 4500 ATS GOeCH Member 3500 ATS 4000 ATS Student 2000 ATS 2300 ATS Accompanying Persons 500 ATS 700 ATS The registration desk will be open from 2 p.m. on Sunday, September 17. The registration fee includes the Book of Abstracts, the welcome cocktail and buffet, the invitation to the Viennese Rathaus, a ticket for the piano concert, coffee breaks and tram tickets. ! Meals and accomodation are not included in the registration fee! Tickets for lunch will be available for 190ATS/meal/person (see Registration Form). For accomodation please fill in and return the enclosed flyer of the travel agency MONDIAL CONGRESS to the address given. Remittance of Fees: Remittance must be made in Austrian Schillings (ATS) payalbe to the Gesellschaft Oesterreichischer Chemiker, Abeitsgruppe Biophysikalische Chemie, account number 0043-19265/o4 at Bank Creditanstalt, banking code 11000. Payment is also accepted by sending (Euro-)Cheque to the conference secreteriat or by filling in the credit card form (Visa, Euro/Mastercard, Dinersclub and American Express are accepted). All charges due to bank transfer have to be paid by the sender. The sender's name and address have to be marked clearly on every remittance. Canellation: Applications may be cancelled up to August 15, in which case 85% refund of fees already paid will be made. It will not be possible to offer any refunds if cancellations are received after that date. Key dates: --------- June 30 deadline for submitting poster abstracts and manuscripts August 1 deadline for early registration fee August 15 deadline for cancellation Location: --------- Wirtschaftskammer Oesterreich (Julius Raab Saal) Wiedner Hauptstrasse 63 A-1040 Vienna Conference Secretariat: ---------------------- Gesellschaft Oesterreichischer Chemiker AG Biophysikalische Chemie Dr. Andreas Kungl Nibelungengasse 11 A-1010 Wien, Austria Tel.: (43) 1 587249 FAX.: (43) 1 587966 e-mail: msb95@helix.mdy.univie.ac.at _______________________________________________________________________________ REGISTRATION FORM: Surname........................First Name .....................Title........... Institution/Company............................................................ Departement.................................................................... Street....................................Town................................. Country...................................Post Code............................ Tel.Nr....................................Fax Nr............................... e-mail......................................................................... I am a(n) ...Abstract Submitter ...Invited Speaker ...Regular Participant ...GOECH-Member ...Student Title of Poster/Lecture........................................................ ............................................................................... ...I will require ...Mo ...Tue ...Wed lunch tickets (190 ATS/meal/person) (Payment should accompany registration) Method of Payment: ...Bank Transer to Bank Creditanstalt account number 0043-19265/04, bank code 11000 ...(Euro-)Cheque payalbe to Gesellschaft Oesterreichischer Chemiker, 'International Conference on Molecular Structural Biology' ...Credit Card ...Visa ...Euro/Master ...American Express ...Diners Club Card Number..................Expiry Date...................... signature of the cardholder .................................. Date........................Signature.......................................... _______________________________________________________________________________ _______________________________________________________________________________ _______________________________________________________________________________ International Conference on Molecular Structural Biology Bundeswirtschaftskammer, Vienna, September 17-20, 1995 Hotel Accomodation, All-Inclusive Flight Arrangements, Social Program for accompanying persons REGISTRATION FORM Please return a copy of the completed form to: MONDIAL CONGRESS Faulmanngasse 4 A-1040 Vienna Tel: (43) 1 588 04 -113 or -115 Fax: (43) 1 586 91 85 Mr.... Mrs.... Acad.Degree:..........First Name:................Family Name:................ Dept./Inst.:.......................Street:................................... Postal Code:..........City:......................Country:.................... Phone:.............................Fax:...................................... Hotel Accomodation ...single room ...double room deposit ...Category***** ATS 2170 2530 ATS 2500 ...Category**** ATS 1360 to 1600 1980 to 2110 ATS 2000 ...Category*** ATS 690 to 1050 890 to 1650 ATS 1000 ...Summerhotels*** ATS 550 to 600 760 to 800 ATS 500 ...Summerhotels** ATS 260 400 ATS 500 Date of arrival:.......... Date of departure:.......... Hotel deposit: ATS______ To secure your hotel reservation we kindly ask you to provide us with the deposit listed above. Mondial Congress will be glad to make individual offers for any other hotel upon request. To enable us to book a room for you, please return the attached form and remit the requested deposit by August 4, 1995. You will receive written conformation of your reservation. Shoud the desired hotel category no longer be available, we will do our utmost to offer similar accommodation. This may, however, mean a change of price category. ... Please send me information about the all-inclusive-flight-arrangements (see program) and idicate date of arrival, date of departure and place of departure. Terms of Hotel Cancellation: In case of cancellation or change in bookings, a minimum fee of ATS 500 /person will be charged. For cancellation after August 4, 1995, the hotel deposit will be forfeited. Cancellations or changes must be made in written form. PROGRAM FOR ACCOMPANYING PERSONS No. of Persons ... 'Historical Vienna', Monday, Sept. 18, 1995 ______________ ATS 320 ... 'Art Noveau in Vienna', Monday, Sept. 18, 1995 ______________ ATS 340 ... 'Excursion to the Danube Valley Wachau', Tuesday, Sept. 19, 1995 ______________ ATS 690 ... 'City Walk with a visit to a Viennese Coffee House', Wednesday, Sept. 20, 1995 ______________ ATS 430 EVENING PROGRAM ... Farewell Evening at an Austrian wine tavern "Heurigen", Wednesday, Sept. 20, 1995 ______________ ATS 590 GRAND TOTAL ATS_________ TERMS OF PAYMENT ... remittance to our bank account no. 107-109-499 with the Bank Austria, Wiedner Hauptstrasse, A-1040 Vienna, bank code 12000 "free of charge with the beneficiary" ... send a Eurocheque to MONDIAL CONGRESS, Faulmanngasse 4, 1040 Vienna, together with a copy of the registration form ... Credit Card (please make sure that this form is signed by the credit card- holder) ... Diners Club ... American Express ... Euro/Mastercard ...Visa Credit Card No.:...............................Expiry Date:.............. Signature of the cardholder:.............................................. Date:____________________________ Signature:___________________________________ _______________________________________________________________________________ ALL INCLUSIVE FLIGHT ARRANGEMENTS MONDIAL CONGRESS, in cooperation with the Austrian Airlines and other IATA-carriers is in a position to offer moderately priced all-inclusive flight arrangements to the participants of this congress. These arrangements include the following services: Roundtrip, economy class on regular flights, 20kg (44lbs) luggage allowance, 5 nights, accomodation at **** or *** category hotels in double rooms with private bath and shower, breakfast, service charges, local taxes as well as the transfer airport - hotel. SOCIAL PROGRAM FOR ACCOMPANYING PERSONS September 18, 1995 ------------------ 'Historical Vienna' This tour will show you some of Vienna's most impressive sights including the Ringstrasse with the State Opera House, the National Museums, the Parliament, the City Hall, the Burgtheater, the University and the Votiv Church. Highlight of the tour is a visit to the imperial apartments of Schoenbrunn Palace, the former residence of the Austrian Emperors. On your way back you will pass Belvedere Palace. Duration: 9:00-12:00 Price per person, incl. bus, entrance fees and guide: ATS 320 September 18, 1995 ------------------ 'Art Noveau in Vienna' On this tour you will become acquainted with some of the most important and wellknown buildings of the "Art Noveau" era in Vienna, as well as with some of its great architecs, e.g. Otto Wagner, Josef Hoffmann or Adolf Loos. Highlight of this tour is a visit to the church "Kirche am Steinhof", which has been excellently restored only recently. Duration: 14:00-17:00 Price per person, incl. bus, entrance fees and guide: ATS 340 September 19, 1995 ------------------ 'Excursion to the Danube Valley Wachau' This trip takes you directly to Melk where you will visit the Benedictine Abbey with its famous library and ceiling-frescos. Lunch will be served in the "Stiftstaverne". After lunch we board the steamer going down stream to Duernstein. We round up our excursion with a city stroll through this pittoresque little town with its romantic narrow streets and the well known castle where King Richard Lionhearted was imprisoned. Duration: approx. 8h Price per person, incl. bus, guide, lunch and admission fees ATS 690 September 20, 1995 ------------------ 'City walk with a visit to a Viennese Coffee House' Walking tour through the Hofburg, the imperial winter residence of the Habsburg, and the Treasury, where the insignia of the Holy Roman Empire and the crown of the Austrian Empire illustrate European history. After the visit of the magnificent hall of the National Library, the tour will finish in a typical Austrian coffee shop, where you will taste a "Sachertorte" with coffee or tea. Duration: 14:00-17:00 Price per person, incl. guide, entrance fees, coffee and cake: ATS 430 September 20, 1995 ------------------ 'Farewell evening at an Austrian wine tavern - "Heurigen"' Departure 19:30 from the conference venue. The bus will take you to a wine tavern situated in one of the best known wine growing villages of Vienna. There you will spend an enjoyable evening at the end of this conference with a lavish dinner, wine and typical Viennese music. Duration: 19:30-23:00 Price per person, incl. dinner, 1/2l of wine, mineral water, musical entertainement and bus ATS 590 MONDIAL CONGRESS reserves the right to cancel the tours before the beginning of the congress, should the minimum number of 20 participants not be reached. All tours are subject to change! MONDIAL also offers tickets to concerts and plays in Vienna. If you are interested in some more information please do not hesitate to contact us. -- +-----------------------------------------------------------------------------+ | | | Hellfried Schreiber, Ph.D. | | | +---------------------------------------+-------------------------------------+ | | | | Institute for Theoretical Chemistry | | | Theoretical Biochemistry Group | Mail: hs@helix.mdy.univie.ac.at | | Waehrigerstrasse 17 | Voice: +43 1 40480 - 618 | | A-1090 Wien, Austria, Europe | FAX: +43 1 4028525 | | | | +-----------------------------------------------------------------------------+ From owner-chemistry@ccl.net Mon Jul 10 08:37:57 1995 Received: from crash.cts.com for surles@intsim.com by www.ccl.net (8.6.10/930601.1506) id IAA11333; Mon, 10 Jul 1995 08:24:34 -0400 Received: from [198.68.169.77] by crash.cts.com with smtp (Smail3.1.28.1 #23) id m0sVHrk-000251C; Mon, 10 Jul 95 05:23 PDT Message-Id: X-Sender: surles@crash.cts.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 10 Jul 1995 05:26:03 -0800 To: chemistry@ccl.net From: surles@intsim.com (Mark C. Surles) Subject: Re: CCL:SCULPT and Chemical Intuition Cc: brian@bert.chem.wsu.edu (Brian W. Beck) Sorry to fill mail queues, but this message was sent to the entire mailing list and should be addressed publically. > Two things I worry about when I hear about programs like > SCULPT is : > > 1) The "real time" molecular mech. calcs. may be slow for reasonably > large systems. I define "interactive, real time" mechanics as running faster than one update per second. SCULPT runs interactively on a 150 MHz R4400 Indigo2 for ~100 residues, and on a four processor challenge for ~370 residues with neighbor interactions calculated to 10 Angstroms. Larger structures can easily be handled by interactively selecting regions of operations. > 2) The interface seems to rely heavily on "chemical intuition" > which often can help you overcome problems, but can just as > likely lead you down the garden path. (i.e lead you to false > interpretations.) The results from any molecular mechanics simulations should not be accepted blindly. However, there are many properties and interactions that a user may wish to test which black-box computer algorithms cannot accomplish or are too cumbersome because they were not designed for the task (e.g. moving helices to achieve better packing in building models of membrane proteins). No algorithm should replace a scientists intuition or experience. SCULPT provides one more powerful tool to assist scientists in their exploration and understanding of molecular structure and function. Mark Surles > -Brian >============================================================================= >| .---------.| Brian W. Beck | E-mail Addresses: | >|/\ | ||--------------------| brian@bert.chem.wsu.edu | >|| \\ WSU || Biochem/Biophysics | brian_beck@wsu.edu | >|\ - *|| WSU , 206 Fulmer | URL http://elmo.chem.wsu.edu/~brian | >| | || Pullman, WA | VOICE (509) 335-4083 | >| \___________|| 99164-4660 | FAX (509) 335-9688 | >============================================================================= Interactive Simulations, Inc. Phone: (619) 658-9462 5330 Carroll Canyon Road FAX: (619) 658-9463 Suite 203 Email: surles@intsim.com San Diego, CA 92121 URL: http://www.intsim.com/~isigen From owner-chemistry@ccl.net Mon Jul 10 11:07:59 1995 Received: from alf.biochem.mpg.de for ostertag@alf.biochem.mpg.de by www.ccl.net (8.6.10/930601.1506) id LAA15558; Mon, 10 Jul 1995 11:04:44 -0400 Received: from pcfr15.biochem.mpg.de by alf.biochem.mpg.de; (5.65/1.1.8.2/28Mar95-0204PM) id AA01838; Mon, 10 Jul 1995 17:04:32 +0200 Message-Id: <9507101504.AA01838@alf.biochem.mpg.de> X-Sender: ostertag@alf.biochem.mpg.de X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 10 Jul 1995 17:04:28 +0200 To: chemistry@ccl.net From: ostertag@alf.biochem.mpg.de (Georg Ostertag) Subject: MOPAC 6.0/Keyword POLAR: Units? Dear all, I want to calculate first hyperpolarizabilities of some molecules with MOPAC 6.0. Does anyone know, what units are used for those quantities in the result file ? I didn't find anything about this in the Manual. All answers welcome! Regards, Georg ---------------------------------------------------------------------- Max-Planck-Institut fuer Biochemie Voice: +49-89-8578-3928 Abtlg. Membran- und Neurophysik Fax: +49-89-8578-2822 Georg Ostertag E-Mail: ostertag@alf.biochem.mpg.de ---------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Jul 10 14:23:02 1995 Received: from condor.CC.UMontreal.CA for jourdann@ERE.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id OAA20161; Mon, 10 Jul 1995 14:15:51 -0400 Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by condor.CC.UMontreal.CA with ESMTP id OAA14347 (8.6.11/IDA-1.6 for ); Mon, 10 Jul 1995 14:14:53 -0400 Received: from tornade.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id OAA04823; Mon, 10 Jul 1995 14:14:52 -0400 Received: by tornade.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id OAA23340; Mon, 10 Jul 1995 14:14:39 -0400 Date: Mon, 10 Jul 1995 14:14:39 -0400 From: jourdann@ERE.UMontreal.CA (Jourdan Nathalie) Message-Id: <199507101814.OAA23340@tornade.ERE.UMontreal.CA> To: chemistry@ccl.net Subject: adresses of scotish molecular modeling laboratories wanted Dear Netters, I would like to know some scotish Universities which specialise in molecular modeling. Thank you for all kind of answer Nathalie Jourdan ---------------------------------------- Jourdan Nathalie Laboratoire de diffraction des rayons-X Universite de Montreal jourdann@ERE.UMontreal.ca ---------------------------------------- From owner-chemistry@ccl.net Mon Jul 10 18:38:05 1995 Received: from volvo.wavefun.com for jle@toyota.wavefun.com by www.ccl.net (8.6.10/930601.1506) id SAA26239; Mon, 10 Jul 1995 18:35:14 -0400 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@ccl.net id AA12118; Mon, 10 Jul 95 15:34:56 -0700 Received: from toyota.wavefun.com(198.147.95.4) by volvo via smap (V1.3) id sma012112; Mon Jul 10 15:34:45 1995 Received: by toyota.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@ccl.net id AA11615; Mon, 10 Jul 95 15:34:49 -0700 From: "Joe Leonard" Message-Id: <9507101534.ZM11613@toyota.wavefun.com> Date: Mon, 10 Jul 1995 15:34:49 -0700 Reply-To: jle@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Seeking code for Slater S-integrals Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Folks, I am looking for subroutine(s) which calculate 2-center S-Slater Coulomb integrals (or at least the reduced overlap integral over S-Slaters). Oddly enough, I have various examples of calculations involving Gaussians, but none with Slaters... Any help or pointers is appreciated! Thanks in advance! Joe -- ------------------------------------------------------------------------ Joe Leonard Wavefunction Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 I am a professional... 714-955-2120 do not attempt this at home. 714-955-2118 fax jle@wavefun.com From owner-chemistry@ccl.net Mon Jul 10 20:23:05 1995 Received: from hodgkin.mbi.ucla.edu for arne@hodgkin.mbi.ucla.edu by www.ccl.net (8.6.10/930601.1506) id UAA27555; Mon, 10 Jul 1995 20:19:33 -0400 Received: by hodgkin.mbi.ucla.edu; id AA05550; Mon, 10 Jul 1995 17:27:50 -0700 Date: Mon, 10 Jul 1995 17:27:50 -0700 From: Arne Elofsson Message-Id: <9507110027.AA05550@hodgkin.mbi.ucla.edu> To: CHEMISTRY@ccl.net Subject: Windows NT for computational chemistry ? Sorry for wasting the bandwidth but I'd really hear about peoples experiences using windows NT for serious computational chemistry work. So my story is: 1. I'm working on protein folding and some molecular dynamics. Mainly using my own programs and Charmm. And the normal tools people use on a workstation 2. I'm starting a new lab in the fall, and will have to buy computers for me (and eventual gradstudents) I will keep on developing software as well as running programs. (CPU speed is my main goal) 3. I've been looking around and at the moment it seems as if the best price/performance ratio is for some clone makers building machines based on dec-alpha chips, and maybee some other chips too. The problem is that most of these systems do not run any unix but only windows NT. For other systems the UNIX is much more expensive than Win-NT (for instance IBM:s PowerPC). Therefore I'm considering using NT. (Even if I am a UNIX freak.) 4. Linux would be an alternative but the version for the alpha is not out yet. (Last time I looked it was running but networking and X wasn't up yet) My questions: 1. Is any comp-chemistry groups using NT at all ? If so what are your experiences ? 2. Does anyone know about any molecular graphic package that runs under NT. (Other than rasmol) 3. Anyone have had any ecperience with NT for serious computations, (i.e. just running jobs that take a long time and a lot of memory). Is there any benchmarks that compare NT vs Unix. (Probably mainly effectiveness of compilers). 4. What tools do people use under NT ? 5. Am I completely stupid to consider this ? 6. Will I really save money (when I sum up the cost of compilers and tools compared to unixlicenses etc) Thanxs for any help arne -------------------------------------------------------- From: Arne Elofsson Email: arne@hodgkin.mbi.ucla.edu WWW: http://www.doe-mbi.ucla.edu/arne/main.html