From eloranta@voimax.voima.jkl.fi Thu Feb 9 02:38:10 1995 Received: from voimax.voima.jkl.fi for eloranta@voimax.voima.jkl.fi by www.ccl.net (8.6.9/930601.1506) id BAA20005; Thu, 9 Feb 1995 01:38:50 -0500 Received: (from eloranta@localhost) by voimax.voima.jkl.fi (8.6.9/8.6.9) id IAA11193 for chemistry@ccl.net; Thu, 9 Feb 1995 08:38:55 +0200 Date: Thu, 9 Feb 1995 08:38:55 +0200 From: Jussi Eloranta Message-Id: <199502090638.IAA11193@voimax.voima.jkl.fi> To: chemistry@ccl.net Subject: Good comp. chem. handbook ? Hi, Can anyone suggest a good handbook for comp. chem. which has the basic theory and apps. for HF + semiempirical stuff, DFT, and other related subjects. It would be very nice to have "everything" in one book... ;-) Thanks, Jussi Eloranta From troyer@celeste.ucsf.edu Thu Feb 9 02:42:49 1995 Received: from rabbit.ucsf.edu for troyer@celeste.ucsf.edu by www.ccl.net (8.6.9/930601.1506) id BAA20073; Thu, 9 Feb 1995 01:41:38 -0500 Received: from localhost by rabbit.ucsf.edu (8.6.4/GSC4.24) id WAA01241; Wed, 8 Feb 1995 22:41:39 -0800 Message-Id: <199502090641.WAA01241@rabbit.ucsf.edu> Subject: CCL: Re: POVRAY file? To: chemistry@ccl.net Date: Wed, 8 Feb 1995 22:41:38 -0800 (PST) From: troyer@cgl.ucsf.edu (John M. Troyer) X-Mailer: ELM [version 2.4 PL22] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1183 Forwarded message: > From: "Michael R Rothwell" > I would also be interested in a PDB (or other format) - to - POVRAY converter. > POVRAY is a cheap (free) fast raytracer available on almost any platform. It > uses ASCII scripts as source files. It seems like a tool just waiting to be > used for scientific visualization. The UCSF Computer Graphics Lab distributes the program 'ribbonjr', which can output already-rendered SGI-format ribbon pictures SGI Open Inventor format ribbons for interactive viewing povray-format files of the ribbons rayshade-format files of the ribbons along with their MidasPlus visualization program. MidasPlus also comes with programs to render cpk, neon tubes, etc. For more info, see http://cgl.ucsf.edu/cgl/ or email midasplus@cgl.ucsf.edu I have no affiliation with cgl other than getting mail through their machine, being two floors above them, harassing their programmers, eating their babaganoush when they throw a reception, and happily using their programs. john troyer@cgl.ucsf.edu http://www.cmpharm.ucsf.edu/~troyer/ Dept. Pharmaceutical Chemistry University of California San Francisco, CA 94143 From beck@work2.ch-cip.Uni-Koeln.DE Thu Feb 9 03:38:15 1995 Received: from work2.ch-cip.Uni-Koeln.DE for beck@work2.ch-cip.Uni-Koeln.DE by www.ccl.net (8.6.9/930601.1506) id CAA20912; Thu, 9 Feb 1995 02:49:43 -0500 Received: by work2.ch-cip.Uni-Koeln.DE (5.65/CL/1.1) id AA18666; Thu, 9 Feb 1995 08:49:23 +0100 From: beck@work2.ch-cip.Uni-Koeln.DE (Michael Beck tel. 4816) Message-Id: <9502090749.AA18666@work2.ch-cip.Uni-Koeln.DE> Subject: D20h-symmetry To: CHEMISTRY@ccl.net (mailing list) Date: Thu, 9 Feb 1995 08:49:22 +0100 (MET) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 346 Dear netters! Does anybody know the character-table of the point-group D_20h? Is there a public domain program available, which calculates the character-tables for arbitrary point-groups? Any reply will be helpful! thanks in advance M.E.Beck Institut f"ur Physikalische Chemie II Universit"at zu K"oln Germany beck@work2.ch-cip.uni-koeln.de From javito@netcom.com Thu Feb 9 05:38:13 1995 Received: from netcom13.netcom.com for javito@netcom.com by www.ccl.net (8.6.9/930601.1506) id FAA21952; Thu, 9 Feb 1995 05:04:20 -0500 Received: by netcom13.netcom.com (8.6.9/Netcom) id CAA13528; Thu, 9 Feb 1995 02:02:47 -0800 From: javito@netcom.com (James Vito) Message-Id: <199502091002.CAA13528@netcom13.netcom.com> Subject: Molecule ball n stick visualization To: chemistry@ccl.net Date: Thu, 9 Feb 1995 02:02:47 -0800 (PST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 421 I have uploaded a RayTrace Molecule Ball n Stick application to chemistry.ccl.net. The program is presently in the incoming directory. ftp chemistry.ccl.net The file is called jmr_bs.zip. This may be moved to molecule_ray_tracer_for_DOS directory at some later time. Send a reply if you find this application helpful. Maybe a pdb -> coo file conversion utility could be helpful. Thanks. Jim Vito javito@netcom.com From ivarm@boc.ic.ee Thu Feb 9 05:43:56 1995 Received: from argus.chemnet.ee for ivarm@boc.ic.ee by www.ccl.net (8.6.9/930601.1506) id FAA21934; Thu, 9 Feb 1995 05:01:07 -0500 Received: from boc.ic.ee (boc.ic.ee [193.40.63.200]) by argus.chemnet.ee (8.6.9/8.6.9) with SMTP id LAA00620 for ; Thu, 9 Feb 1995 11:45:41 +0200 Received: from argus.chemnet.ee by boc.ic.ee id aa00597; Thu, 9 Feb 95 11:55:34 estonia From: "Ivar Martin" Date: Thu, 9 Feb 95 11:55:45 EST Message-Id: <1184.ivarm@boc.ic.ee_POPMail/PC_3.2.2> Reply-To: X-POPmail-Charset: English To: chemistry@ccl.net Subject: conformer generator for MOPAC Dear CCL people, please suggest me a program which takes up the given geometry (cartesian or internal) and generates a lot of conformers from that for the MOPAC input. It would be nice if the program works in UNIX. (FORTRAN source would be excellent). Thank you! _______________________________ Dr. Ivar Martin Department of Bioorganic Chemistry tel: +372 2 526510 Institute of Chemistry fax: +372 2 536371 Akadeemia tee 15 EE0026 e-mail: ivarm@boc.ic.ee Tallinn, ESTONIA From mbdtssg@afs.mcc.ac.uk Thu Feb 9 06:38:08 1995 Received: from utserv.mcc.ac.uk for mbdtssg@afs.mcc.ac.uk by www.ccl.net (8.6.9/930601.1506) id FAA22481; Thu, 9 Feb 1995 05:54:35 -0500 Received: from curlew.cs.man.ac.uk by utserv.mcc.ac.uk with SMTP (PP); Thu, 9 Feb 1995 10:53:47 +0000 Received: from mchhpb.ch.man.ac.uk by curlew.cs.man.ac.uk with SMTP (PP); Thu, 9 Feb 1995 10:53:36 +0000 From: mbdtssg Message-Id: <28550.9502091053@mchhpb.ch.man.ac.uk> Subject: PDB to povray To: CHEMISTRY@ccl.net Date: Thu, 9 Feb 1995 10:53:38 +0000 (GMT) X-Mailer: ELM [version 2.4 PL24alpha3] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 738 Hi, a recent thread has been asking about the conversion of PDB files to povray input. Luckily, there is a utility available which accomplishes this, source for which is available in the public domain by anonymous ftp from: ftp.povray.org in /pub/povray/incoming/utilities/pdb2pov_src.tar.Z A number of options are available including CPK, VDW and ball & stick as well as the ability to include sky(!) and tiled floors. I know that Roger Sayle has povray exporting on his wish list for RASMOL - I do not know if that is in the pipeline or some way off. Obviously a preview of the molecular geometry is vital before submitting a very costly rendering job. Hope this is of some use. Steve Greatbanks ( steve.greatbanks@man.ac.uk ) From TOMKINSON_NP@fisonspharm.co.uk Thu Feb 9 06:39:10 1995 Received: from bit158.fisonspharm.co.uk for TOMKINSON_NP@fisonspharm.co.uk by www.ccl.net (8.6.9/930601.1506) id FAA22447; Thu, 9 Feb 1995 05:48:36 -0500 Received: from mr.fisonspharm.co.uk by BIT158.FISONSPHARM.CO.UK (PMDF V4.3-10 #6968) id <01HMUCS2YAE8000RWB@BIT158.FISONSPHARM.CO.UK>; Thu, 09 Feb 1995 10:48:44 +0000 (GMT) Received: with PMDF-MR; Thu, 9 Feb 1995 10:45:45 GMT MR-Received: by mta IOS; Relayed; Thu, 09 Feb 1995 10:46:00 +0000 MR-Received: by mta BIT158; Relayed; Thu, 09 Feb 1995 10:48:23 +0000 Alternate-recipient: prohibited Disclose-recipients: prohibited Date: Fri, 03 Feb 1995 15:39:00 +0000 (GMT) From: Nicholas Tomkinson Subject: charges schemes with CoMFA To: chemistry%ccl.net%smtp%WPC%IOS@mr.fisonspharm.co.uk Message-id: <01HMUCS698T2000RWB@mr.fisonspharm.co.uk> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Posting-date: Thu, 09 Feb 1995 10:42:00 +0000 (GMT) Importance: normal Priority: normal X400-MTS-identifier: [;54540190205991/327052@UKC] A1-type: MAIL Hop-count: 3 This may be a FAQ but I didn't see anything remotely connected to this subject in the archive. If looking at small molecules (doing conformational analysis, CoMFA and the like) one needs to calculate point charges, what would be the preferred method. I want to be consistent throughout the ranges of molecules I might look at and time may be an issue so that rules out ab initio methods. I have seen papers (Aleman C. et al J. Comp. Chem. vol 14 1993 799-808 Besler et al J. Comp. Chem. 1990 vol 11 431-439 for example) that suggest that MNDO ESP charges show good agreement with ab initio. I can see 2 disadvantages with this, PM3 seems to be more general than MNDO (I often use molecules with sulphur) and ESP seems dreadfully slow on my machine. So at the moment I am using PM3 Mulliken charges. The CoMFA manual suggests that models are charge-scheme insensitive but doesnt give any examples. In addition, I am using a distance-dependant dielectric but I am not convinced this is best for small molecules. Is there anyone out there with experience in CoMFA and conformational searching in small molecules in particular who either has done or has references to validation of any particular charge/non- bonded scheme for this sort of study? As usual I will summarise if there is anything forthcoming. Thanks in advance Nick Tomkinson tomkinson_np@fisonspharm.co.uk From san@mbu.iisc.ernet.in Thu Feb 9 11:38:55 1995 Received: from sangam.ncst.ernet.in for san@mbu.iisc.ernet.in by www.ccl.net (8.6.9/930601.1506) id LAA27932; Thu, 9 Feb 1995 11:18:28 -0500 From: Received: from iisc.ernet.in (iisc.iisc.ernet.in [144.16.64.3]) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with SMTP id VAA02563 for ; Thu, 9 Feb 1995 21:47:50 +0530 Received: from vigyan.UUCP by iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA16267; Thu, 9 Feb 95 21:52:49+0530 Date: Thu, 9 Feb 95 21:52:49+0530 Message-Id: <9502091622.AA16267@iisc.ernet.in> Received: by vigyan.iisc.ernet.in (smail2.3) id AA26911; 9 Feb 95 21:46:28 EST (Thu) To: vigyan!chemistry@ccl.net Subject: data analysis of protein crystal structure Cc: vigyan!sangeeta@bioinfo.ernet.in Hi! About Ten or fifteen days back I posted a query regarding the personal experiences of the people involved in the data analysis of the crystal structures of biomolecules esp. proteins. I am sorry to state that my query evoked only two responses. one of the advices that came my way was about the selection of dataset. I agree with the responder that this is a problem. I have found out that in PDB there is a directory called user_group which contains different useful subdirectories. One of them call subset_list contains the list of PDB entries for proteins which have been selected using some criteria. one of the list is from Jane Richardson's lab for different structural motifs. Another from Chris Sander's lab lists the proteins with less than 30% sequence homology. I hope tihs information is very useful to the people involved in this area. I renew my request to the people involved in data analysis to come forward and share their experiences with one another. I may also be useful to the outsiders also as it can give them a glimpse of current situation in this important field. I am basically interested in discussing how statistics can be exploited to shed some light on the hidden principles and properties of protein structures which are being diposited in the databanks. What all can we learn from data analysis? I am sure the are many more protein motifs still left undiscovered in these PDB files. There may be answers hidden in these files which could tell us why protein secondary structure prediction is still inaccurate. Only things we need to do is to be frank and informally discuss the various problems one generally encounters when taking up such a project. How best one can cope with it. I will even welcome sharing of latest litrature on the subjects amongst the people involved in such projects. yours' cordially sandeep kumar From evi@gopher.chem.wayne.edu Thu Feb 9 12:34:53 1995 Received: from CMS.CC.WAYNE.EDU for evi@gopher.chem.wayne.edu by www.ccl.net (8.6.9/930601.1506) id KAA27281; Thu, 9 Feb 1995 10:39:28 -0500 Received: from gopher.chem.wayne.edu by CMS.CC.WAYNE.EDU (IBM VM SMTP V2R2) with TCP; Thu, 09 Feb 95 10:39:12 EST Received: by gopher.chem.wayne.edu (5.0/SMI-SVR4) id AA00260; Thu, 9 Feb 1995 10:36:06 +0500 Date: Thu, 9 Feb 1995 10:36:05 -0500 (EST) From: Evelyn Goldfield X-Sender: evi@gopher.chem.wayne.edu To: molecular-dynamics-news@mailbase.ac.uk, chemistry@ccl.net Subject: PC95info (fwd) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII content-length: 5987 ------------------------------------------------------- PHYSICS COMPUTING '95 [for the latest info see http://aps.org] June 5-8 1995 Pittsburgh, Pennsylvania This conference will present some of the newest research results and developments in computational physics in a wide variety of subjects, including mini-symposia on lattice gauge theory, density functional methods, advances in computational materials science, computers in education, nonlinear dynamics and time series analysis. The conference is sponsored by the American Physical Society Division of Computational Physics. ABSTRACTS Abstracts are due by March 10, 1995. They can be mailed to APS Meetings Department/PC95 Abstracts One Physics Ellipse College Park, MD 20740-3844 or submitted electronically. For information on electronic abstracts, send email to abs-info@aps.org. Please include the word "info" in the text of your message. LOCATION The Westin William Penn, a national landmark, is located in the heart of downtown Pittsburgh within one block of notable restaurants, tourist attractions, shopping centers and sporting events. The Westin William Penn features 595 guest rooms, a business center, a fitness center, two restaurants and two lounges, and valet parking. All of which are accessible to the handicapped in accordance with the Americans with Disabilities Act. Each guest room features color television, radio, voice message service, alarm clock, hairdryers, and bath amenities. ACCOMMODATIONS The Westin William Penn 530 William Penn Place Pittsburgh, PA 15219 (412) 281-7100 Fax: (412) 553-5239 Single and Double Room Rates: $101.00/night One bedroom suite: $190/night Room Reservation DEADLINE: May 8, 1995 TRAVEL The Westin William Penn is only 25 minutes from the Pittsburgh International Airport, the hub airport facility for USAir. The Airport Limousine Bus Company provides transportation on a regular basis to and from the airport. The cost is $12.00 one way or $20.00 for a round trip. At the airport, follow signs to ground transportation. The shuttle schedule to the The Westin William Penn: Monday though Friday: Hourly 6:45 a.m. until 9:00 p.m. Saturday and Sunday: Hourly 7:10 a.m. until 11:40 p.m The hotel is a few blocks from the Pittsburgh bus and train stations. A taxi is suggested as the simplest way to find it from either. FOR FURTHER INFORMATION CONTACT... Lorilee Graul Pittsburgh Supercomputing Center 4400 Fifth Ave. Pittsburgh, PA 15213 graul@psc.edu 412-268-5131 or APS Meetings Department scanlan@aps.org 301-209-3288 (phone) 301-209-0866 (fax) CONFIRMED SPEAKERS Plenary speakers: Tomas Arias, MIT, Wavelet bases in the numerical solution of coupled non-linear partial differential equations and applied to the ab initio calculation of electronic structure Roberto Car, Lausanne David Landau, Georgia, Exploring Phase Transitions with Modern Monte Carlo Techniques Zaida Luthey-Schulten, NCSA, Protein structure prediction using optimized hamiltonians Gregory Mcrae, MIT, Quantum Mechanics, Chemical Plants, and the Environment Bruce Sherwood, Carnegie-Mellon, Using and developing educational software Junko Shigemitsu, Ohio State, Using Numerical Simulations to Probe the Standard Model of Particle Physics Steve White, Irvine, The Density Matrix Renormalization Group Gert Zumofen, ETH Zurich, Levy Statistics in Dynamical Systems and Related Phenomena MINI-SYMPOSIA Contributed talks are welcome. See above for information on submitting abstracts. Note the firm March 10 deadline. NONLINEAR DYNAMICS MINI-SYMPOSIUM Coordinator: Dawn Meridith, meridith@aretha.unh.edu Invited talks: Gert Zumofen, ETH Zurich, Levy Statistics in Dynamical Systems and Related Phenomena (plenary talk) Tim Sauer, George Mason University, Reliability of computed trajectories in chaotic simulations Kevin Short, University of New Hampshire, Computational issues in unmasking chaotic communications Emily Stone, Utah State University, Archetypical analysis of complex spatio-temporal data sets James Theiler, Los Alamos National Lab, Hypothesis testing in nonlinear time series using constrained-realization surrogate data MINI-SYMPOSIUM ON THE ROLE OF COMPUTATION IN THE UNDERGRADUATE PHYSICS CURRICULUM Coordinators: Harvey Gould (hgould@black.clarku.edu), Bob Ehrlich, and Michael Strayer Invited talks: Amy Bug, Swarthmore, chair Bruce Sherwood, Carnegie-Mellon, Using and developing educational software (plenary talk) Wolfgang Christian, Davidson College Jim Feagin, California State University, Fullerton John Risley, North Carolina State University Jan Tobochnik, Kalamazoo College LATTICE GAUGE THEORY MINI-SYMPOSIUM Coordinator: Claudio Rebbi, rebbi@pthind.bu.edu Invited talks: Junko Shigemitsu, Ohio State, Using Numerical Simulations to Probe the Standard Model of Particle Physics (plenary talk) Aida El-Khadra Steve Gottlieb Vittorio Lubicz Robert Mawhinney MINI-SYMPOSIA ON "DENSITY FUNCTIONAL METHODS" AND "ADVANCES IN COMPUTATIONAL MATERIALS SCIENCE" Coordinator: Barry Klein, klein@bethe.ucdavis.edu Physics Computing '95 program committee: Dan C. Barnes (Conference Chair) Michael Creutz (Program Chair) David Anderson Jay Boris Emily A. Carter Richard DeVore Gary Doolen Robert Ehrlich Roscoe Giles Evelyn Goldfield Harvey Gould Barry M. Klein Dawn C. Meredith John Negele Elaine Oran Sok Pantelides Karin M. Rabe Claudio Rebbi Peter Reynolds Ralph Roskies Michael R. Strayer Robert Swendsen From cmartin@rainbow.uchicago.edu Thu Feb 9 13:38:57 1995 Received: from midway.uchicago.edu for cmartin@rainbow.uchicago.edu by www.ccl.net (8.6.9/930601.1506) id MAA00136; Thu, 9 Feb 1995 12:46:17 -0500 Received: from rainbow.uchicago.edu by midway.uchicago.edu for chemistry@ccl.net Thu, 9 Feb 95 11:46:15 CST Received: by rainbow.uchicago.edu (931110.SGI/930416.SGI) for @midway.uchicago.edu:chemistry@ccl.net id AA04643; Thu, 9 Feb 95 11:52:20 -0600 From: cmartin@rainbow.uchicago.edu (Charles Martin) Message-Id: <9502091752.AA04643@rainbow.uchicago.edu> Subject: ftp-able 2e-electron code To: chemistry@ccl.net Date: Thu, 9 Feb 1995 11:52:18 -0600 (CST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 507 I would also be interest in learning about a program that can calculate two-electron, four-center integrals (between arbitary s, p, and d-type gaussians). [The Columbus package has this capacity, however, the internal subroutines which compute the 2-e integrals are cumbersome to work worth bacause there is a lot of overhead associated with setting up the inputs to the subroutines. ] Charles Martin Theoretical Biophysics The Beckman Institute The University of Illinois at Urbana-Champaign From elewars@alchemy.chem.utoronto.ca Thu Feb 9 14:29:52 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id MAA00317; Thu, 9 Feb 1995 12:56:02 -0500 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id MAA00842 for chemistry@ccl.net; Thu, 9 Feb 1995 12:55:57 -0500 Date: Thu, 9 Feb 1995 12:55:57 -0500 From: "E. Lewars" Message-Id: <199502091755.MAA00842@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: HANDBOOK FOR COMPUTATIONAL CHEMISTRY There is a new book (1995, ca. Feb) by Oxford University Press, entitled *Computational Chemistry*; I don't recall the authors. So far as I know this is the first book in ten years that seems (I haven't seen it yet) to teach molecular mechanics, semiempirical and ab initio (DFT too ?) methods. If it does this adequately it will be, so far as I know, the only book that one could use for an introductory course on comp chem. Tim Clark's *A Handbook of Computational Chemistry*, MM, semiemp and ab initio, is 1985, but still informative. Herhre, Radom, Pople & Schleyer's *Ab Initio Molecular Orbital Theory is still the bible of ab initio calc's, but not, by itsekf alone, a book for learning how to do them and a ref when problems crop up. Szabo & Ostlund's *Modern Quantum Chemistry* --a good book for nonbeginners. A good introductory text, but well-oriented to Gaussian: *Wxploring Chemistry with Electronic Structure Methods* by Foresman and Frisch (contact Gaussian Inc for that). {Reply to query by Jussi Eloranta} === E. Lewars === From herbert.homeier@rchs1.chemie.uni-regensburg.de Thu Feb 9 14:38:19 1995 Received: from comsun.rz.uni-regensburg.de for herbert.homeier@rchs1.chemie.uni-regensburg.de by www.ccl.net (8.6.9/930601.1506) id NAA00699; Thu, 9 Feb 1995 13:23:36 -0500 Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA24536 (5.65c/IDA-1.4.4 for ); Thu, 9 Feb 1995 19:23:29 +0100 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA14652; Thu, 9 Feb 95 19:25:04 +0100 Date: Thu, 9 Feb 95 19:25:04 +0100 From: Herbert Homeier (t4720) Message-Id: <9502091825.AA14652@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: Re: MGMS International Meeting Dear CCLers, Regarding the question on MGMS meetings, see below what I found in my list of conferences at gopher://rchs1.uni-regensburg.de/1m/pub/KONFERENZEN Best regards Herbert Homeier -------------------------------------------------------------- Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX : +49-941-943 2305 email: na.hhomeier@na-net.ornl.gov HOMEPAGE --------------------------------------------------------------- The Molecular Graphics and Modelling Society (MGMS) - previously called the MGS - exists to promote the interchange of knowledge in the various sciences related to molecular modelling and graphics.The society was founded 13 years ago and now has active "chapters" in the UK, US and Germany. Regular meetings are held on topics related to the interests of members and an annual international meeting is also held - this year in Australia. Members of the society get a free personal subscription to the Journal of Molecular Graphics and will also soon be able to get a heavily discounted subscription to CDANews. Members also get reduced rate registration fees at society meetings. Membership rates are 30 pounds sterling (15 student) or $55 ($30 student). If you would like to join the society or receive further information on forthcoming meetings/events then please contact Caroline Myers (myers@yorvic.york.ac.uk) at the University of York who administers the worldwide membership scheme. ------------------------------------------- The following is a brief list of forthcoming meetings: 10th-12th April '95, Leeds, UK, "Computational Aspects of Chemical Libraries" (everything computational to do with combinatiorial libraries) (contact johnson@mi.leeds.ac.uk) 27thAug-1stSept '95, Cairns, Australia. 14th Annual Internation Conference of MGMS. (contact p.andrews@mailbox.uq.oz.au) 14th-15th Sept '95, University College Dublin, Eire, Joint meeting with Biochem Soc. "Modelling Protein Structure and Function" (contact ggrant@irlearn.ucd.ie) 12th-15th December '95, Braseneose College Oxford, "Quantum Mechanics" (contact blaneyfe@smithkline.com) -------------------------------------------- Contact names for different chapters: USA - Dr Nicole Van Opdenbosch - nicole@tripos.com UK - Dr Mike Hann - mmh1203@ggr.co.uk - Dr Rod Hubbard - rod@yorvic.york.ac.uk (membership secretary) Germany - Dr Tim Clark - clark@organik.uni-erlangen.de If you have suggestions for meetings that you think could usefully be organised under the banner of the MGMS then please contact one of the above. ---------------------------------------------------------------- Mike Hann Chairman of MGMS c/o Computational Chemistry Group Glaxo Research and Development Greenford Rd Greenford Middlesex UB6 0HE England mmh1203@ggr.co.uk tel: 81-966-2413 fax: 81-966-2156 Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html ------- On-line information available via http://www.ch.ic.ac.uk/watoc.html using Mosaic or other www client. To unsubscribe, send the message "UNSUBSCRIBE WATOC" to listserver@ic.ac.uk From Karl.F.Moschner@urlus.sprint.com Thu Feb 9 17:38:16 1995 Received: from sprintf.merit.edu for Karl.F.Moschner@urlus.sprint.com by www.ccl.net (8.6.9/930601.1506) id RAA04589; Thu, 9 Feb 1995 17:07:27 -0500 X400-Received: by mta merit in /PRMD=internet/ADMD=telemail/C=us/; Relayed; Thu, 9 Feb 1995 14:41:27 -0500 X400-Received: by /ADMD=TELEMAIL/C=US/; Relayed; Thu, 9 Feb 1995 14:38:12 -0500 X400-Received: by /PRMD=SMXFL2/ADMD=TELEMAIL/C=US/; Relayed; Thu, 9 Feb 1995 14:42:50 -0500 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Thu, 9 Feb 1995 14:42:00 -0500 Date: Thu, 9 Feb 1995 14:42:00 -0500 X400-Originator: Karl.F.Moschner@urlus.sprint.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/;Thu Feb 9 14:42:42 199501] X400-Content-Type: P2-1984 (2) Content-Identifier: CCL:conformer ge From: Karl.F.Moschner@urlus.sprint.com Message-ID: <"Thu Feb 9 14:42:42 199501*/I=F/G=Karl/S=Moschner/OU=4267EDUR/O=TMUS.URL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: CHEMISTRY@ccl.net, ivarm@boc.ic.ee Subject: CCL:conformer generator for MOPAC > please suggest me a program which takes up the given geometry (cartesian > or internal) and generates a lot of conformers from that for the MOPAC > input. It would be nice if the program works in UNIX. (FORTRAN source > would be excellent). > > Thank you! > Dr. Ivar Martin I have used the conformational search routines in the commercial package Sybyl to generate conformers and then submit the individual structures for single point calculations using MOPAC V6.0. You could also use any other 3rd party package for which they provide an interface or create your own using macros. Unfortunately, they're unlikely to provide the source code. _______________________________________________________________________ / \ | Comments are those of the author and not Unilever Research U. S. | | | | Karl F. Moschner, Ph. D. | | | | Unilever Research U. S. e-mail: Karl.F.Moschner@urlus.sprint.com | | 45 River Road Phone: (201) 943-7100 x2629 | | Edgewater, NJ 07020 FAX: (201) 943-5653 | \_______________________________________________________________________/ From Karl.F.Moschner@urlus.sprint.com Thu Feb 9 18:38:21 1995 Received: from sprintf.merit.edu for Karl.F.Moschner@urlus.sprint.com by www.ccl.net (8.6.9/930601.1506) id RAA04602; Thu, 9 Feb 1995 17:08:33 -0500 X400-Received: by mta merit in /PRMD=internet/ADMD=telemail/C=us/; Relayed; Thu, 9 Feb 1995 14:41:02 -0500 X400-Received: by /ADMD=TELEMAIL/C=US/; Relayed; Thu, 9 Feb 1995 14:38:01 -0500 X400-Received: by /PRMD=SMXFL2/ADMD=TELEMAIL/C=US/; Relayed; Thu, 9 Feb 1995 14:42:48 -0500 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Thu, 9 Feb 1995 14:42:00 -0500 Date: Thu, 9 Feb 1995 14:42:00 -0500 X400-Originator: Karl.F.Moschner@urlus.sprint.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/;Thu Feb 9 14:42:40 199504] X400-Content-Type: P2-1984 (2) Content-Identifier: CCL:Books on Mix From: Karl.F.Moschner@urlus.sprint.com Message-ID: <"Thu Feb 9 14:42:40 199504*/I=F/G=Karl/S=Moschner/OU=4267EDUR/O=TMUS.URL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: CHEMISTRY@ccl.net, gl@mdy.univie.ac.at Subject: CCL:Books on Mix of DFT with MD, again > Can anyone suggest a good handbook for comp. chem. which has the basic > theory and apps. for HF + semiempirical stuff, DFT, and other related > subjects. It would be very nice to have "everything" in one book... ;-) > > Thanks, > Jussi Eloranta I keep these two within reach: W. J. Hehre, L. Radom, P. v.R. Schleyer and J. A. Pople, "ab Initio Molecular Orbital Theory", John Wiley & Sons, New York, NY. 1986. ISBN 0-471-81241-2. J. B. Foresman and Ae. Frisch, "Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussin", Gaussian Inc., Pittsburgh, PA. 1993. ISBN 0-9636769-0-3 Phone: (412) 279-6700 e-mail: info@gaussian.com and, if you're looking for a laboratory workbook, you might be interested in: W. J. Hehre, L. D. Burke, A. J. Shusterman, and W. J. Pietro, "Experiments in Computational Organic Chemistry", Wavefunction Inc., Irvine, CA. 1993. Phone: (714) 955-2120 e-mail: support@wavefun.com But I haven't found a good "experimental" DFT book yet. It may be too soon. Karl _______________________________________________________________________ / \ | Comments are those of the author and not Unilever Research U. S. | | | | Karl F. Moschner, Ph. D. | | | | Unilever Research U. S. e-mail: Karl.F.Moschner@urlus.sprint.com | | 45 River Road Phone: (201) 943-7100 x2629 | | Edgewater, NJ 07020 FAX: (201) 943-5653 | \_______________________________________________________________________/ From pbays@saintmarys.edu Thu Feb 9 20:38:25 1995 Received: from jade.saintmarys.edu for pbays@saintmarys.edu by www.ccl.net (8.6.9/930601.1506) id UAA06307; Thu, 9 Feb 1995 20:05:32 -0500 Received: by jade.saintmarys.edu (1.37.109.11/16.2) id AA294668690; Thu, 9 Feb 1995 20:11:31 -0500 Date: Thu, 9 Feb 1995 20:11:30 -0500 (EST) From: Phil Bays To: Chemistry Subject: Crystal Structures Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anyone know of a software package as reasonable cost which could be used to conctruct crystal structures and to examine space groups etc. This would be used for classroom work and could run on a Mac, PC, or SGI platform. Send me a note if you know of something. Phil Bays Saint Mary's College Notre Dame IN 46556 pbays@saintmarys.edu From WANG@IRBM.IT Thu Feb 9 22:38:20 1995 Received: from V1.IRBM.IT for WANG@IRBM.IT by www.ccl.net (8.6.9/930601.1506) id VAA07391; Thu, 9 Feb 1995 21:48:34 -0500 From: Date: Thu, 9 Feb 1995 22:50:47 +0100 (WET) To: CHEMISTRY@ccl.net CC: WANG@IRBM.IT Message-Id: <950209225047.2419@IRBM.IT> Subject: Code for Isosurfaces: Summary Dear all, I would like to thank those who responded my request, those donating their codes and the volunteers coordinating the ftp sites. Below are the replies(ordered by time) might be interesting to you too. Ciao, Bingze Wang e-mail: wang@irbm.it ============================================================================= My original message: >Could someone tell me where I may find the source code for converting >numbers at 3-D grids into isosurfaces ? We do have a commercial >package which can nicely do part of the job but not all. Thank you >for your information. ============================================================================= From: "Joe Leonard" Date: Mon, 6 Feb 1995 08:38:45 -0800 To: Subject: Re: CCL:Code for Isosurfaces The code you are looking for is called "marching cubes", and there might be alternate methods available as well. These codes take 3D grids and determine the specified isosurface. Marching cubes gets its name from the way it treats the grid as layers of cubes (at least this is what I remember). If you are looking at 3D grids surrounding molecules, Spartan can be used to visualize the data. If you are looking at arbitrary 3D functions, you probably need a more generalized package. If you have SGI computers, did they come with Explorer? If so, this kind of visualization system has what you need... 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: mbdtscp Subject: Re: CCL:Code for Isosurfaces To: WANG@IRBM.IT (WANG) Date: Mon, 6 Feb 1995 17:59:07 +0000 (GMT) Hi, As far as I know, the papers you want to look at are in the computing journals such as IEEE Computer Graphics & Applications, and are all under the titles of "Marching Cube Algorithms". I've had a look at the basic algortihms and as a result, have avoided the problem by using commercial offerings such as the AVS module called "Isosurface" Good luck Chris ________________________________________________________________________ Chris Parkinson. Theoretical Chemistry Group Department of Chemistry, Victoria University of Manchester, Manchester. M13 9PL. E-Mail: Christopher.Parkinson@man.ac.uk Tel: 061-275-4686 Fax: 061-275-4734 ______________________________________________________________________ ========================================================================== Date: Mon, 6 Feb 1995 13:56:22 -0500 From: Tom Pollard To: WANG@IRBM.IT Subject: Re: Code for Isosurfaces The freely available program PSI88 could be adapted to do this, if it doesn't do it already. This is Severance and Jorgensen's code to plot constant-amplitude surfaces of molecular orbitals from ab initio calculations. As I use it, PSI88 consists of three programs: PSI1, which calculates the wavefunction amplitude on a grid (given its description as a sum of standard basis functions), PSICON, which calculates contours for a specified amplitude level, and PSPLOT, which generates the final plot as a PostScript file (the PSI88 package includes source code for plot creation under GKS and on HP plotters, as well.) It ought to be easy to create, yourself, the 3-D data expected by PSICON and thus use PSICON and PSPLOT to get isosurfaces for any 3D data set. The source code for PSI88 is available on the CompChemList archives, but if you can't find it there I can always send you my own copy.) If you find a more direct solution to your problem, I'd appreciate it if you could post a summary to the Comp Chem list. Hope this helps, Cheers, Tom ----------------------------------------------------------------------- W. Thomas Pollard Department of Chemistry pollard@cucbs.chem.columbia.edu Columbia University ----------------------------------------------------------------------- ========================================================================== Date: Mon, 6 Feb 1995 15:18:02 -0500 From: Pat Kerr To: wang@irbm.it Cc: pkerr@cabsparc.larc.nasa.gov Bingze, I received a forwarded copy of your mail requesting information about viewing or making isosurfaces from 3-D grids. I work in the Geometry Lab at NASA/Langley Research Center where we are developing several surface modeling and grid generation tools. With more informatio, I may be able to provide software to help you out. Pat Kerr p.a.kerr@larc.nasa.gov 804-864-5782 ========================================================================== From: Dongchul Lim Full-Name: Dongchul Lim Subject: Re: CCL:Code for Isosurfaces To: WANG@IRBM.IT Date: Mon, 6 Feb 95 15:20:01 EST ISOVIS is available from zaphod.ncsa.uiuc.edu. -D.Lim ========================================================================== Date: Mon, 6 Feb 1995 17:59:00 -0800 To: From: WallyR@netcom.netcom.com (Walter E. Reiher III) Subject: Re: CCL:Code for Isosurfaces I'm interested in this subject, also. Would you please send me a summary of your results? Thank you. BTW, what commercial package are you referring to? I believe that a non-commercial MO plotting package, PSI88, is supposed to be able to generate electron density isosurfaces, but it starts with a wavefunction and basis functions. Crystallographic packages, such as FRODO, do more general 3D contouring, I believe beginning with 3D grids. Wally Walter E. Reiher III, Ph.D. WallyR@netcom.com Consultant in Computational Chemistry P.O. Box 61056 voice 408-720-0240 Sunnyvale, CA 94088 fax 408-720-0378 ======================================================================== Date: Tue, 7 Feb 95 08:10:38 +0100 From: jpleiss@tebio1.biologie.uni-stuttgart.de (Juergen Pleiss) To: Subject: Re: CCL:Code for Isosurfaces Could you please send me information on that topic - we are interested in such a program, too. Thank you for your support, Juergen Pleiss Dr.Juergen Pleiss Institute of Technical Biochemistry University of Stuttgart Email:jpleiss@tebio1.biologie.uni-stuttgart.de Allmandring 31 Phone:(+49)-711-685-3198 D-70569 Stuttgart, Germany Fax: (+49)-711-685-3196 ======================================================================== From: Pedro A M Vazquez Subject: CCL:Code for Isosurfaces To: CHEMISTRY@ccl.net Date: Mon, 6 Feb 1995 22:54:39 -0200 (EDT) Hello Look for Isovis and XDataSlice in ftp.ncsa.uiuc.edu:/Unix Pedro ======================================================================== Date: Thu, 9 Feb 1995 12:44:12 +0500 From: gadre@unipune.ernet.in (Faculty) To: wang@irbm.it Dear Dr. Wang : WE do have a isosurface generator and corresponding graphics visualization package which has many other utilities too. This is available on PC486 svga as well as HP 9000/715 platforms. Please let us know your interests in buying it...........................Professor Shridhar R. Gadre 8.2.1995. ======================================================================== ========= That's all and thanks ================================== ======================================================================== From D.Winkler@chem.csiro.au Thu Feb 9 23:38:22 1995 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.9/930601.1506) id XAA07938; Thu, 9 Feb 1995 23:04:03 -0500 Received: from chem.csiro.au (mac-40149.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA01727 (5.67b/IDA-1.5 for chemistry@ccl.net); Fri, 10 Feb 1995 14:52:37 +1100 Date: Fri, 10 Feb 95 15:01:36 EST From: "Dr. Dave Winkler" Subject: International Molecular Design conference (second notice) To: aschin-list@nuscc.nus.sg, chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net, anchodd@tasman.cc.utas.edu.au, bri@mel.dbe.csiro.au, Chemdesign@applelink.apple.com, chem204@cantva.canterbury.ac.nz, j.coxon@cantva.canterbury.ac.nz, HLTMCRONIN@liverpool-john-moores.ac.uk, KLEIERDA@esvax.dnet.dupont.com, peter@biop.ox.ac.uk, JXISSAX0_at_WCI-SYDNEY@ccmail.wcc.com, PATRICK@vaxc.cc.monash.edu.au, taka@molout.tutkie.tut.ac.jp, Nicole@tripos.com, Marek.T.Michalewicz@mel.dit.csiro.au, dwelrod@upj.com, gmmaggio@upj.com, m.dwarte@cc.uow.edu.au, xuzh@bepc2.ihep.ac.cn X-Mailer: LeeMail 2.0.4 Message-Id: M O L E C U L A R D E S I G N D O W N U N D E R AUGUST 27 - SEPTEMBER 1 1995 CAIRNS INTERNATIONAL HOTEL, CAIRNS, NORTH QUEENSLAND, AUSTRALIA This meeting is the 14th Annual Conference of the Molecular Graphics and Modelling Society (MGMS) presented in 1995 in conjunction with the 12th Conference of the Medicinal and Agricultural Chemistry Division of the Royal Australian Chemical Institute (RACI). Note that the venue has changed from the earlier posting due to a larger than anticipate response. SCIENTIFIC PROGRAM ------------------ The program consists of sessions covering five technology areas and five target areas: Chemical Similarity and Biological Diversity --------------------------------------------- Keynote Speaker: Dr. Jeffery Blaney, Chiron Corporation, USA Macromolecular Assemblies: the Supermodels of Molecular Design -------------------------------------------------------------- Keynote speaker: Dr. Phoebe Stewart, UCLA, USA Neural Nets and Fuzzy Sets -------------------------- Keynote speakers: Dr. David Livingston, Consultant, UK Dr. Gerry Maggiora, Upjohn Pharmaceuticals, USA Molecular Recognition --------------------- Keynote speakers: Dr. Barry Honig, Columbia University, USA Dr. Regine Bohacek, Ciba-Geigy, USA Molecular Dynamics: Deciphering the Data ----------------------------------------- Keynote Speaker: Dr. David Osguthorpe, University of Bath, UK Harnessing the Potential of Natural Products -------------------------------------------- Keynote speaker: Dr. Joe Baker, Australian Institute of Marine Science, Australia The Future of Peptidomimetics ----------------------------- Keynote speaker: Prof. Garland Marshall, Washington University, USA Glycoproteins and Glycobiology- New Wave Pharmaceuticals -------------------------------------------------------- Keynote Speaker: Dr. Peter Colman, Biomolecular Research Institute, Australia Focus on Australian Biomolecular Design and Development- Medicinal Targets -------------------------------------------------------------------------- Keynote Speaker: Prof. Graham Johnston, University of Sydney, Australia Focus on Australian Biomolecular Design and Development- Agricultural Targets ----------------------------------------------------------------------------- Keynote Speaker: Dr. George Holan, CSIRO Division of Chemicals and Polymers Australia CONFERENCE PROGRAM All sessions and functions will be held at the Cairns International Hotel beginning with the Welcoming Cocktail Party on Sunday evening and concluding Friday lunchtime. A Cruise to the Great Barrier Reef has been organized on Wednesday to be followed by a barbeque dinner in the evening. The Conference Dinner will be held on Thursday evening. The conference program includes oral and poster sessions. Oral papers will be presented in plenary sessions during the day. The Organizing Committee will select abstracts for oral presentation from the abstracts submitted with the registration form. Poster presentations are a major component of the scientific program with poster sessions on Monday, Tuesday and Wednesday evenings. INSTRUCTIONS FOR PREPARATION OF ABSTRACTS AND POSTERS Abstracts must be prepared for all presentations, both oral and poster. The original must reach the Conference Secretariat by May 15 for inclusion in the book of Abstracts that will be provided at the meeting. Two (2) camera-ready hard copies of the abstract should also be provided in the following style: - printed on one side of A4 bond white paper - 12pt Helvetica - 3cm margin on all sides - title in upper case - author(s) (full name) with presenting author indicated by * - the addresses of the authors - a single blank line should follow after the title, the authors' list and authors' addresses - full abstract in single spaced text All abstracts for oral presentation will be refereed. Successful presenters will be notified by June 15. Abstracts received after the May 15 deadline will not be considered. ADVICE TO SPEAKERS Audiovisual facilities will include dual standard 35mm slide projection, video and computer projection, overhead transparency projections and white boards. Speakers with other needs should contact the Conference Secretariat as soon as possible. POSTERS Posters will be presented on vertical, velcro-compatible panels 1 metre wide by 2.4 metres high. Posters may be viewed during the day but presenters will attend their poster during the assigned poster sessions on Monday, Tuesday and Wednesday evenings. REGISTRATION A registration form follows. Please complete the form and return along with your abstract and appropriate payment to the Conference Secretariat by May 15. Full registration entitles participants to the book of Abstracts, attendance at all sessions including the Sunday Welcoming Cocktail Party. The Wednesday evening BBQ and all morning and afternoon teas are also included. There are no single day registrations. Registration Fees (all prices are in Australian dollars: $1 = US$0.75) ----------------- Members (MGMS and RACI) $440 Non-members $520 Students $220 Late fee after May 15 $80 Conference dinner (Thursday) $50 Students are advised that they must complete the student section of the registration form to qualify for student rate. No registration fee will be charged for accompanying persons. STUDENT BURSARIES The MGMS provides financial assistance to students. Plese contact Dr. Mike Hann, Glaxo Research and Development (mmh1203@ggr.co.uk) before March 30 for details. The RACI is providing assistance for Australian students which includes free accomodation in Cairns and, if funds are available, some assistance with travel costs. For further details contact Prof. Peter Andrews, Centre for Drug Design and Development, University of Queensland (p.andrews@mailbox.uq.oz.au). CONFERENCE VENUE AND ACCOMODATION INFORMATION Sessions will be held in the Grand Ballroon of the Cairns International Hotel and poster sessions will be in the exhibition area and foyer outside exhibition area. A limited amount of accomodation has been reserved at this 5-star hotel for the conference. Check in is from 3pm. Cost: $175 per room, per night (max 2 adults/room) Block bookings have also been made at 4 other Cairns hotels: Reef Plaza: $115 per night, per room (4 min walk to conference venue) Rainbow palms: $115 per night, per room (20 min walk to conference venue) Rainbow Inn: $115 per night, per room (20 min walk to conference venue) Uptop Downunder: $45 per night, per room (max 4 adults/room) (10 min walk to conference venue) The above accomodation prices are room only. Delegates will allocated their choice of room on a first come first served basis. This is the peak season in Cairns and there are extremely heavy demands on accomodation in the city. Delegates are requested to pay a deposit by May 15 to secure accomodation. The above rates are only for conference attendees and their partners and are only available if booked through the registration form. TIMETABLE OF DEADLINES Student bursary applications 30 March Last day for early registration 15 May Submission of abstracts 15 May Last day for cancellations 30 July Opening of conference 27 August ADVICE FOR VISITORS Average temperature in North Queensland in late August is 21 C. Dress is usually light and casual. Hats, sunglasses and 15+ sunscreen are strongly recommended for protection from the sun. A valid passport with visa is required for entry into Australia by all visitors except New Zealanders. A variety of tours are available for accompanying persons. The official language of the conference is English. ---------------------------------------------------------------------------- R E G I S T R A T I O N F O R M 1. DELEGATE NAME AND ADDRESS DETAILS Name ____________________________________________________________________ Surname Title First name Position _________________________________________________________________ Organization ______________________________________________________________ Postal Address ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ State/province Postcode Country Telephone Work __________________________ Home ________________________ Fax __________________________ Email ________________________ Indicate membership MGMS ____ RACI ____ Preferred name for badge ______________________ Surname: __________________ Name of accompanying person (if badge required) ____________________________ Special dietary requirements ________________________________________________ 2. ACCOMODATION REQUIRED __ YES __ NO Please indicate your choice of hotel and room type Cairns Internat Hotel __ Reef Plaza __ Reef Inn __ Uptop Downunder __ $175/room/night $115/room/night $115/room/night $45/room/night Max 2 adults/room except Uptop Downunder which is 4/room Room type SINGLE __ TWIN SHARE __ DOUBLE __ 4 SHARE __ Sharing with (if applicable) ________________________________________________ Arrival date _______ Aug 1995 Estimated arrival time ______________ Number of nights accomodation required _______ Estimated departure date _____ NOTE: Rooms will not be held after 6pm on arrival date unless hotel advised 3. ABSTRACTS I wish to submit and abstract __ YES __ NO I would be prepared to make an oral presentation if selected __ YES __ NO Abstracts for all presentations should be submitted with this registration form 4. DELEGATE REGISTRATION Registration After 15 May MGMS/RACI Members $440 $520 $ ___________ Non-members $520 $600 $ ___________ Students $220 $300 $ ___________ Accomodation deposit (rate for 1 night) $ ___________ Conference dinner (31 August) _____ tickets @ $50 $ ___________ Reef Cruise (30 August) _____ tickets @ $110 $ ___________ (I am/am not interested in an introductory dive/certified dive) Extra tickets for accompanying persons only (free for registrants) Welcoming cocktail party (27 August) ____ tickets @ $25 $ ___________ Tropical BBQ (30 August) ____ tickets @ $25 $ ___________ TOTAL PAYMENT ENCLOSED $ ___________ Please note that registrants after 15 May may not be supplied with satchels and abstract books Payment to be made in Australian dollars by cheque or money order drawn on an Australian bank, PAYABLE TO: "Molecular Design Down Under Conference" and mailed to arrive at the following address by 15 May 1995 Molecular Design Down Under Conference Phone +61 7 369 7866 c/o Organizers Australia Fax +61 7 367 1471 PO Box 1237 MILTON QLD AUSTRALIA 4064 Send email via Ruth Drinkwater, Centre for Drug Design and Development, University of Queensland (R.Drinkwater@mailbox.uq.oz.au) 5. STUDENT REGISTRATION I certify I am currently enrolled as a full-time student at ___________________ _______________________________ for a _________________________ degree course. Signature ________________________ Supervisor's information Name ___________________________________________________ Address ___________________________________________________ ___________________________________________________ Phone _____________________________ Fax ___________________________ Email _____________________________ Supervisor's signature ______________________ The student accomodation to be provided by the RACI will be at "Uptop Downunder" ------------------------------------------------------------------------------- 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 Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans"