From iok@tpci.eie.ariadne-t.gr Mon Oct 21 05:16:11 1996 Received: from tpci.eie.ariadne-t.gr for iok@tpci.eie.ariadne-t.gr by www.ccl.net (8.8.0/950822.1) id EAA23597; Mon, 21 Oct 1996 04:54:25 -0400 (EDT) Message-Id: <199610210854.EAA23597@www.ccl.net> Received: by tpci.eie.ariadne-t.gr (16.8/16.2) id AA05082; Mon, 21 Oct 96 12:08:49 +0300 From: plucky Subject: For RasMol of NextStep. Who did what: To: CHEMISTRY@www.ccl.net Date: Mon, 21 Oct 96 12:08:49 EET Mailer: Elm [revision: 70.30] Dear Comp. Chemists, I would just like to inform the network of RasMol creators because I have not yet done that in public. So for the people who are not aware of what goes with RasMols, here is the namelist history, which I failed to describe in my versions README file: -RasMol has been created by Roger Sayle. Most know that! -the original NextStep port was done by Andreas Windemuth, after whose code, the 2.1 code was created. His files are somewhere on the NeXT archives for one thing.Btw, I am not sure that the functionalities are the same as I have never played with the 3.x version. Most probably people who hit the Info button, or those who look at the files, before compiling them, have seen Andreas copyright. I should apologize to Andreas because although i have numerously mentioned him to the CCL individuals who have written to me, I have not done that in the README file. Sorry for the bandwidth. Ioannis From nissen@highscreen.int.pan.wroc.pl Mon Oct 21 10:16:19 1996 Received: from highscreen.int.pan.wroc.pl for nissen@highscreen.int.pan.wroc.pl by www.ccl.net (8.8.0/950822.1) id JAA25147; Mon, 21 Oct 1996 09:29:13 -0400 (EDT) Received: from [156.17.85.46] (b8p111.int.pan.wroc.pl [156.17.85.46]) by highscreen.int.pan.wroc.pl (8.6.11/8.6.9) with SMTP id NAA06909 for ; Mon, 21 Oct 1996 13:30:46 +0100 Date: Mon, 21 Oct 96 15:27:25 CST From: "Barbara Nissen-Sobocinska" Message-Id: <67329.nissen@highscreen.int.pan.wroc.pl> X-Minuet-Version: Minuet1.0_Beta_16 Reply-To: X-POPMail-Charset: English To: chemistry@www.ccl.net Subject: energy levels&MO for NO2-ion Dear Colleaques, If you know about any references to calculations by any method of the energy leveles&MO for NO2- ion (free or in compounds) please, let me know. Thanks a lot Barbara From qftramos@usc.es Mon Oct 21 11:16:26 1996 Received: from uscmail.usc.es for qftramos@usc.es by www.ccl.net (8.8.0/950822.1) id KAA25595; Mon, 21 Oct 1996 10:30:55 -0400 (EDT) Received: by uscmail.usc.es (5.67b/1.34) id AA22466; Mon, 21 Oct 1996 16:27:37 +0100 Date: Mon, 21 Oct 1996 16:27:37 +0100 (MET) From: Antonio Fernandez Ramos To: CCL Subject: Summary:LATEX Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII From qftramos@uscmail.usc.esMon Oct 21 16:21:00 1996 Date: Mon, 30 Sep 1996 10:09:18 +0100 (MET) From: Antonio Fernandez Ramos To: Lista computacional Subject: CCL:Latex Dear netters: How can I get a version of Latex for a Indy by SGI. Thanks, Antonio Fernandez Ramos Departamento de quimica Fisica Facultade de Quimica Avda des Ciencias s/n Santiago de Compostela (SPAIN) -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: qftramos@usc.es -- Original Sender From: Address: qftramos@usc.es CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html From hinsen@ibs.ibs.frMon Oct 21 16:21:05 1996 Date: Mon, 30 Sep 96 11:49:49 +0100 From: Konrad Hinsen To: qftramos@uscmail.usc.es Subject: Re: CCL:Latex > How can I get a version of Latex for a Indy by SGI. The standard TeX distribution for Unix will work for any SGI system. You can get it via the CTAN network of FTP and Web servers. A good starting point is http://jasper.ora.com/. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-76.88.99.28 Institut de Biologie Structurale | Fax: +33-76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From M.E.Parker@surrey.ac.ukMon Oct 21 16:21:08 1996 Date: Mon, 30 Sep 1996 11:53:04 +0100 (BST) From: Dr Malcolm E Parker To: Antonio Fernandez Ramos Subject: Re: CCL:Latex > > How can I get a version of Latex for a Indy by SGI. ftp to :- ftp://ftp.dl.ac.uk/disco_support/sgi/dist_bin/ and take it from there. -Mal From Frederic.Bouyer@der.edfgdf.frMon Oct 21 16:21:12 1996 Date: Mon, 30 Sep 1996 13:51:56 +0100 From: Frederic Bouyer To: Antonio Fernandez Ramos Subject: Re: CCL:Latex Hello Antonio, I am highly interested in sharing with you (if possible) replies you could receive. I would like to use Latex on my Indy too. Regards, Frederic Bouyer -- __________________________________________________________________________ Frederic Bouyer Groupe Chimie Corrosion - RNE-EMA EDF-DER Les Renardieres Tel: (33) 1-60-73-69-65 Route de Sens, Ecuelles, BP1 Fax: (33) 1-60-73-68-89 77250 MORET-SUR-LOING - FRANCE Email: Frederic.Bouyer@der.edfgdf.fr __________________________________________________________________________ From basil@alchemy.yonsei.ac.krMon Oct 21 16:21:15 1996 Date: Mon, 30 Sep 1996 21:03:06 +0900 From: Ahn Sang-Ho To: Antonio Fernandez Ramos Subject: Re: CCL:Latex Dear Mr. Antonio Fernandez Ramos, Well, Sorry that I cannot give you a direct help, I mean I don't have LaTex program. But I have a teTex and know where you acn find a download site . " ftp://sunsite.informatik.rwth-aachen.de/pub/comp/tex/teTeX" is the site which I know and I think that you can get a teTex s/w from there.. It has a teTex package which can be installed on various platform such as Solaris and SGI... However, I hope I can be a small help to you... Sang-Ho Ahn At 10:09 AM 96/09/30 +0100, you wrote: > >Dear netters: > > How can I get a version of Latex for a Indy by SGI. > > Thanks, > > Antonio Fernandez Ramos > Departamento de quimica Fisica > Facultade de Quimica > Avda des Ciencias s/n > Santiago de Compostela (SPAIN) > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: qftramos@usc.es >-- Original Sender From: Address: qftramos@usc.es >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > > \\\/////////// basil@alchemy.yonsei.ac.kr Dept. of Chemistry, YonSei Univ. { * | * } Seoul, Korea ~~~ !!!!!!! Basil Basil Basil !!!!!!! Don't forget to reply me !!!!!!! !!!!!!! !!!!!!! !!!!!!! From mhead@indigo18.carb.nist.govMon Oct 21 16:21:18 1996 Date: Mon, 30 Sep 1996 09:28:16 -0400 (EDT) From: "Dr. Martha Head" To: Antonio Fernandez Ramos Subject: Re: CCL:Latex Dr. Ramos: The best LaTeX distribution I have found is Thomas Esser's teTeX distribution. It comes complete with binaries for many useful tools. In addition, I have never had a problem with fonts with this distribution. Two places to look for teTeX: The primary site is: ftp://sunsite.informatik.rwth-aachen.de/pub/comp/tex/teTeX Also, you might look at the (La)TeX navigator at this URL: http://www.loria.fr/tex/english/index.html A search for teTeX in the CTAN archive will get you multiple listings of tar files for different operating systems, including IRIX5.3. Marti Head %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Dr. Martha S. Head (Marti) Center for Advanced Research in Biotechnology 9600 Gudelsky Drive Rockville MD 20850 voice: (301)738-6104 email: mhead@indigo18.carb.nist.gov %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From kessi@psizi1.psi.chMon Oct 21 16:21:24 1996 Date: Mon, 30 Sep 1996 16:33:05 +0200 From: Alain Kessi To: qftramos@uscmail.usc.es Subject: Re: CCL:Latex > How can I get a version of Latex for a Indy by SGI. All LaTeX and TeX related things can be found on CTAN (ftp.tex.ac.uk or ftp.dante.de). If you already have TeX, you'll find LaTeX in tex-archive/macros/latex/base If you don't have TeX yet, get the teTeX distribution from tex-archive/systems/unix/teTeX You will find precompiled versions for some systems. If you don't find binaries for the Indy (I don't see any), you can just get the source from tex-archive/systems/unix/teTeX/distrib/sources/teTeX-src-0.4pl2.tar.gz There is a convenient Makefile included. -- Alain Kessi (alain.kessi@psi.ch), at Paul Scherrer Institut, Zuerich, CH ++++ stop the execution of Mumia Abu-Jamal ++++ ++++ if you agree copy these 3 sentences in your own sig ++++ ++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++ From frits@chemde4.leidenuniv.nlMon Oct 21 16:21:32 1996 Date: Mon, 30 Sep 96 16:49:26 +0200 From: Frits Daalmans To: Antonio Fernandez Ramos Cc: frits@chemde4.leidenuniv.nl Subject: Re: CCL:Latex You can get it from any of the so-called "CTAN" ftp sites; Comprehensive Tex archive network or something like that. there is one in Germany: ftp.dante.de , directory pub/tex-archive you have to either get the UNIX version and compile it yourself (I did this and it worked on a SGI Indy, IRIX v5.3) then, you also need xdvi (previewer) and dvipsk (dvi-to-PostScript) It cannot be called an official TeX though, since it didn't pass the strict tests that are included.. something wrong with floating point rounding I believe.. It produces fine text though. or, maybe you can get a binary version from somewhere.. You can have mine if you trust me. But it may be more educational (if you have the time) to compile it yourself, or more safe (if you can find it) to obtain a binary from a well-known ftp site. The process goes like this, if I remember well (I probably don't remember well): - compile the web2c compiler(s) - compile tangle and weave, the web->TeX and web->Pascal compilers - compile TEX.WEB to TeX and C; same for METAFONT - compile the resulting C programs - install virtex and initex, virmf and inimf - compile the format files for plain TeX and LaTeX - test if everything works - compile the kpathsea library (for finding and automatically generating fonts) - compile a basic set of font templates with METAFONT - test if everything still works - compile and install xdvi, dvips, dvilj and others you need - (optional) compile a basic set of fonts; otherwise, the program does it when you latex your first file (which can take a while). This sounds difficult, but reading the README files, editing the configuration files, and just typing one "make" got me already very far into the process. Good luck, Frits Daalmans Frits Daalmans OIO Conformational Analysis Gorlaeus Laboratoria Leiden, The Netherlands E-mail: frits@chemde4.leidenuniv.nl Tel: [+31] (0)71-5274505 From chd00@cc.keele.ac.ukMon Oct 21 16:21:36 1996 Date: Mon, 30 Sep 1996 16:14:13 +0100 (BST) From: Ratty To: Antonio Fernandez Ramos Subject: Re: CCL:Latex try looking for a "vanilla" LaTeX together with an xdvi program for previewing the dvi files or ghostview on converting the dvi files you produce to ps. All of these packages are quite widely accessable via the Internet. Search for LaTeX: DVIPS: XDVI: GHOSTVIEW: these should all work on an SGI since motif windows is a super set of x-windows. ENJOY From beroza@scripps.eduMon Oct 21 16:21:41 1996 Date: Mon, 30 Sep 1996 08:38:18 -0700 From: Paul Beroza To: qftramos@uscmail.usc.es Subject: latex > Date: Mon, 30 Sep 1996 10:09:18 +0100 (MET) > From: Antonio Fernandez Ramos > To: Lista computacional > Subject: CCL:Latex > How can I get a version of Latex for a Indy by SGI. I believe the teTeX distribution runs on SGIs. The new distribution is available from sunsite.informatik.rwth-aachen.de /pub/comp/tex/teTeX/distrib ...and mirror sites. I am quite happy with it. Paul --------------------------------------------------------------- Paul Beroza The Scripps Research Institute Department of Molecular Biology email: beroza@scripps.edu 10666 N. Torrey Pines Rd. - MB1 phone: 619-784-9957 La Jolla, CA 92037 fax: 619-784-8896 --------------------------------------------------------------- From gedeck@organik.uni-erlangen.deMon Oct 21 16:21:44 1996 Date: Sun, 1 Sep 1996 10:39:06 +0000 (GMT) From: Peter Gedeck To: Antonio Fernandez Ramos Subject: Re: CCL:Latex On Mon, 30 Sep 1996, Antonio Fernandez Ramos wrote: > Dear netters: > > How can I get a version of Latex for a Indy by SGI. Hello, you can find an excellent TeX package for almost any machine on ftp://ftp.dante.de/pub/tex/systems/unix/teTeX/distrib/ This package is called teTeX and contains everything you need to run LaTeX on your machine, including viewers, fonts, drivers and useful LaTeX packages. Precompiled binaries for IRIX 5.3 and IRIX 6.2 are available. Installation of the whole package is really simple. Regards, Peter Dr. Peter Gedeck Centrum f. Computer Chemie - Institut f. Organische Chemie I Naegelsbachstrasse 25 - D-91052 Erlangen Deutschland / Germany Tel: ++9131 - 85 6581 Fax: ++9131 - 85 6565 E-Mail: gedeck@organik.uni-erlangen.de WWW: http://organik.uni-erlangen.de/clark/gedeck From wieland@btm2d1.mat.uni-bayreuth.deMon Oct 21 16:21:48 1996 Date: Tue, 01 Oct 96 10:28:22 +0200 From: wieland@btm2d1.mat.uni-bayreuth.de To: qftramos@uscmail.usc.es Subject: Re: CCL:Latex Dear Antonio, a rather useful LaTeX package for UNIX workstations is teTeX. It comes with sources. You just have to generate the makefile and compiler the package (a C compiler is required only). An archie search gave the following results (near to you): Host ftp.ulpgc.es Location: /pub/big-mirr/one/sunsite/apps/tex DIRECTORY drwxr-xr-x 8192 Sep 4 01:22 teTeX Host asterix.fi.upm.es Location: /pub/linux/apps/tex DIRECTORY drwxr-xr-x 512 Sep 17 23:33 teTeX You may also refers to CTAN servers like ftp.dante.de Best regards, Thomas Wieland +---------------+ Dipl. Math. |+---- +----+| "Es irrt der Mensch, Lehrstuhl II f. Mathematik |\ \ | || solang er strebt. Universitaet Bayreuth | \ \ | || ... | \ \ | || Doch nur wer immer strebend 95440 Bayreuth | \ \\ || sich bemueht, den koennen Germany | \ \\ || wir erhoeren." Tel. +49 (921) 553386 | \ \\ || Goethe Fax +49 (921) 553385 | \-------|| +---------------+ **** Do you know MOLGEN? **** http://www.mathe2.uni-bayreuth.de/molgen **** From sz1296@rrze.uni-erlangen.deMon Oct 21 16:21:53 1996 Date: Tue, 01 Oct 1996 18:19:48 +0200 From: Michael =?iso-8859-1?Q?Reichenb=E4cher?= To: qftramos@uscmail.usc.es Cc: Ralph Puchta Subject: Re: [Fwd: CCL:Latex] Antonio Fernandez Ramos wrote: > > Subject: CCL:Latex > Date: Mon, 30 Sep 1996 10:09:18 +0100 (MET) > From: Antonio Fernandez Ramos > To: Lista computacional > > Dear netters: > > How can I get a version of Latex for a Indy by SGI. > > Thanks, > > Antonio Fernandez Ramos > Departamento de quimica Fisica > Facultade de Quimica > Avda des Ciencias s/n > Santiago de Compostela (SPAIN) I assume you want a version of TeX (without which you won't be able to run LaTeX, which is an add-on to TeX). A server devoted to TeX is the following German server: ftp.dante.de Probably they also have binaries for Indys. Alternatively, you might to consult archie: xarchie Or, if there's no xarchie available: telnet archie.rediris.es Using archie, you can search for keywords such as "tex" or "latex" Another possibility is to use ftpsearch: Point your favorite www-browser to http://ftpsearch.ntnu.no ------------------------------------- hello antonio, i saw your post on ccl regarding the indy version of latex. can you please forward me whatever response you received on this issue? many thanks!! chen Hello Antonio, Latex for SGI can be obtained from the package " teTex ". Have a look at "http://www.cogs.susx.ac.uk/cgi-bin/texfaq2html?introduction " where you will find more explanation. It is very easy to install, just run the menu driven installprogram. Good luck Raf ============================================================================ Raf Bruyndonckx | Tel: (CH)-37 29 87 49 Department of Inorganic Chemistry | FAX: (CH)-37 29 97 38 University of Fribourg | e-mail:Raf.Bruyndonckx@unifr.ch CH-1700 Perolles, Fribourg, Switzerland | ============================================================================ From rochus@felix.anorg.chemie.tu-muenchen.de Mon Oct 21 12:16:17 1996 Received: from felix.anorg.chemie.tu-muenchen.de for rochus@felix.anorg.chemie.tu-muenchen.de by www.ccl.net (8.8.0/950822.1) id MAA26579; Mon, 21 Oct 1996 12:15:42 -0400 (EDT) Received: by felix.anorg.chemie.tu-muenchen.de (940816.SGI.8.6.9/930416.SGI) for chemistry@www.ccl.net id RAA12858; Mon, 21 Oct 1996 17:14:50 +0100 From: "Rochus Schmid" Message-Id: <9610211714.ZM12856@felix> Date: Mon, 21 Oct 1996 17:14:49 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summ. f77 comp. on DEC alpha Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear netters: Sorry for the delay. Because of further troubles in compiling deMon on the alpha this "summary" comes late. On Sep 27, 5:56pm, Rochus Schmid wrote: > Subject: f77 comp. on DEC alpha > Dear Netters, > > We currently have some problems to compile a DFT-programm (deMon 1.1) on our > new DEC Alpha. > > We didn't have any trouble to compile it and get it running on our SGI (R4400). > It works and produces correct values. > However, we don't have a lot of experience with Alphas. So after solving some > minor compiling and linking problems we have an executable now. After reading > the input it stops while building the grids with the error message: > > unaligned access ..... > > I have the feeling (however, I'm possibly completely wrong, pleas e forgive me > in that case ;-) that the problem of the 64 bit architecture and the code is > not "suited" to that, since the same thing is running fine on the SGI. > > Can anyone of you give us a hint: > > - did anyone build deMon on an Alpha? > > - is this a common problem when porting to Alphas (maybe this is not > specific to our code)? > > - what kind of constructions can be the origin of the problem? > Is there something specific to check in the code? > > Any help is very much appreciated. > Thank you very much. > > Best greetings from Munich, > > Rochus > >-- End of excerpt from Rochus Schmid Many thanx to all who answered. All replies suggested to find the compilier flag which forces all common blocks to be aligned. On the alpha, this flag is: -align dcommons This helped :-) However, other problems, more specific to the deMon source code appeared and are partly unsolved yet :-( Greetings, Rochus -- ******************************************************************************** Rochus Schmid Technische Universitaet Muenchen Tel. ++49 89 2891 3140 Lehrstuhl f. Anorganische Chemie 1 Fax. ++49 89 2891 3088 Prof. W. A. Herrmann E-mail: Lichtenbergstrasse 4 rochus@felix.anorg.chemie.tu-muenchen.de 85747 Garching ******************************************************************************** From jesus@canarylab.chem.nyu.edu Mon Oct 21 15:16:17 1996 Received: from is.nyu.edu for jesus@canarylab.chem.nyu.edu by www.ccl.net (8.8.0/950822.1) id PAA28706; Mon, 21 Oct 1996 15:14:31 -0400 (EDT) Received: from CANARYLAB.CHEM.NYU.EDU by is.nyu.edu; (5.65v3.0/1.1.8.2/23Sep94-1121PM) id AA14599; Mon, 21 Oct 1996 15:14:33 -0400 Received: by canarylab.chem.nyu.edu (940406.SGI/931108.SGI.AUTO.ANONFTP) for @is.NYU.EDU:CHEMISTRY@www.ccl.net id AA01731; Mon, 21 Oct 96 15:27:47 -0400 From: jesus@canarylab.chem.nyu.edu (Jesus M. Castagnetto M.) Message-Id: <9610211927.AA01731@canarylab.chem.nyu.edu> Subject: CCL: SUMMARY: Some Molecular File Format Descriptions To: CHEMISTRY@www.ccl.net (Computational Chemistry List) Date: Mon, 21 Oct 1996 15:27:43 -0500 (EDT) Organization: New York University, Department of Chemistry X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit This is a summary of info I had previously and responses I got with respect to my inquiry on molecular file formats. The original message said: > I have searched the CCL archives and several other web search > engines/sites, but I could not find that anybody has compiled > a list of the currently available molecular structure file > formats, along with their respective format description. > I know about the PDB, XYZ, MacroModel and some other formats, > but not many. By no means my search was exhaustive, so if someone > knows of good pointers related to this I will appreciate > your input. I will summarize to the list the info I receive. > Greetings and TIA for the help/hints/ideas/pointers. Most of the people indicated BABEL(++), as a source of info on file formats. I use it (almost) everyday, and can testify it is a fine program, but what I was looking were *descriptions* of the formats, in order to find out why some file I had were broken. Thanks to Pat Walters and Math Stahl for a good program. (++) BABEL: http://mercury.aichem.arizona.edu/babel.html Here goes the info: [1] I had gathered the info below about packages and file formats: (a) Macromodel and related info: http://www.columbia.edu/cu/chemistry/mmod/mmod.html also the manual that accompanies the package describes the formata in extenso. (b) PDB format and related info: http://pdb.pdb.bnl.gov specially:"The Protein Data Bank Contents Guide: Atomic Coordinate" http://pdb.pdb.bnl.gov/Format.doc/Format_Home.html (c) XMol general info (Minnesota Supercomputer Center, Inc.) http://www.msc.edu/msc/docs/xmol/XMol.html and the man page for XYZ (part of XMol) XYZ(5MSC) Unix Programmer's Manual XYZ(5MSC) NAME XYZ - Cartesian molecular model file format COPYRIGHT @Copyright 1991 Research Equipment Inc. dba Minnesota Supercomputer Center RESTRICTED RIGHTS LEGEND Use, duplication, or disclosure of this software and its documentation by the Government is subject to restrictions as set forth in subdivision { (b) (3) (ii) } of the Rights in Technical Data and Computer Software clause at 52.227-7013. DESCRIPTION XYZ datafiles specify molecular geometries using a Cartesian coordinate system. This simple, stripped-down, ASCII-readable format is intended to serve as a "transition" format for the XMol series of applications. For example, suppose a molecular datafile was in a format not supported by XMol. In order to read the data into XMol, it would be possible to modify the datafile, perhaps by creating a shell script, so that it fit the relatively lenient requirements of the XYZ format specification. Once data is in XYZ format, it may be examined by XMol, or converted to yet another format. The XYZ format supports multi-step datasets. Each step is represented by a two-line "header," followed by one line for each atom. The first line of a step's header is the number of atoms in that step. This integer may be preceded by whitespace; anything on the line after the integer is ignored. The second line of the header leaves room for a descriptive string. This line may be blank, or it may contain some information pertinent to that particular step, but it must exist, and it must be just one line long. Each line of text describing a single atom must contain at least four fields of information, separated by whitespace: the atom's type (a short string of alphanumeric characters), and its x-, y-, and z-positions. Optionally, extra fields may be used to specify a charge for the atom, and/or a vector associated with the atom. If an input line contains five or eight fields, the fifth field is interpreted as the atom's charge; otherwise, a charge of zero is assumed. If an input line contains seven or eight fields, the last three fields are interpreted as the components of a vector. These components should be specified in angstroms. Note that the XYZ format doesn't contain connectivity information. This intentional omission allows for greater flexibility: to create an XYZ file, you don't need to know where a molecule's bonds are; you just need to know where its atoms are. Connectivity information is generated automatically for XYZ files as they are read into XMol-related applications. Briefly, if the distance between two atoms is less than the sum of their covalent radii, they are considered bonded. FILES /usr/local/etc/xmol/examples/* sample datafiles /usr/local/etc/xmol/xyz.types table of atom types supported by XYZ format /usr/local/etc/xmol/xyz.cnvt conversion table for XYZ format SEE ALSO xmol(1MSC) AUTHORS Carolyn Wasikowski Stefan Klemm 27 Apr 1993 (d) AMBER related info: http://www.amber.ucsf.edu/amber/amber.html and the AMBER file specifications: http://www.amber.ucsf.edu/amber/formats.html (e) CSD info in general at CCDC http://csdvx2.ccdc.cam.ac.uk/ also the documentation that comes with the CD-ROM distribution. (f) SPARTAN (from wavefuntion): Uses a cartesian coordinate representation similar to the one used for XYZ files in its output file, minus the charge (listed separately). [2] From the responses I got the following pointers (a) MDL formats (there is a PDF file with lots of info here) http://www.mdli.com/prod/fileformats.html (b) and another PDB info site http://www.mi.uni-erlangen.de/~dosche/casihp.htm Thank you to all who responded (list below in no particular order, and I hope I am not missing anyone). Sorry I didn't get to answer to each one individually: Soaring Bear Pat Walters Jonathan Baell Dale Braden Henry Chermette Stefan Grzybek Bill Ross Ralph Puchta Willie Cui Jasna Klicic Greetings. P.S. Below it is a list of file formats babel undertands and converts. Babel 1.5 BETA -- Sep 29 1996 -- 22:48:48 for menus type -- babel -m Usage is : babel [-v] -i -o "" Currently supported input types alc -- Alchemy file prep -- AMBER PREP file bs -- Ball and Stick file bgf -- MSI BGF file car -- Biosym .CAR file boog -- Boogie file caccrt -- Cacao Cartesian file cadpac -- Cambridge CADPAC file charmm -- CHARMm file c3d1 -- Chem3D Cartesian 1 file c3d2 -- Chem3D Cartesian 2 file cssr -- CSD CSSR file fdat -- CSD FDAT file gstat -- CSD GSTAT file dock -- Dock Database file dpdb -- Dock PDB file feat -- Feature file fract -- Free Form Fractional file gamout -- GAMESS Output file gzmat -- Gaussian Z-Matrix file gauout -- Gaussian 92 Output file g94 -- Gaussian 94 Output file hin -- Hyperchem HIN file sdf -- MDL Isis SDF file m3d -- M3D file macmol -- Mac Molecule file macmod -- Macromodel file micro -- Micro World file mm2in -- MM2 Input file mm2out -- MM2 Output file mm3 -- MM3 file mmads -- MMADS file mdl -- MDL MOLfile file molen -- MOLIN file mopcrt -- Mopac Cartesian file mopint -- Mopac Internal file mopout -- Mopac Output file pcmod -- PC Model file pdb -- PDB file psin -- PS-GVB Input file psout -- PS-GVB Output file msf -- Quanta MSF file schakal -- Schakal file shelx -- ShelX file smiles -- SMILES file spar -- Spartan file semi -- Spartan Semi-Empirical file spmm -- Spartan Mol. Mechanics file mol -- Sybyl Mol file mol2 -- Sybyl Mol2 file wiz -- Conjure file unixyz -- UniChem XYZ file xyz -- XYZ file xed -- XED file Currently supported output types diag -- DIAGNOTICS file alc -- Alchemy file bs -- Ball and Stick file bgf -- BGF file bmin -- Batchmin Command file caccrt -- Cacao Cartesian file cacint -- Cacao Internal file cache -- CAChe MolStruct file c3d1 -- Chem3D Cartesian 1 file c3d2 -- Chem3D Cartesian 2 file cdct -- ChemDraw Conn. Table file dock -- Dock Database file wiz -- Wizard file contmp -- Conjure Template file cssr -- CSD CSSR file dpdb -- Dock PDB file feat -- Feature file fhz -- Fenske-Hall ZMatrix file gamin -- Gamess Input file gcart -- Gaussian Cartesian file gzmat -- Gaussian Z-matrix file gotmp -- Gaussian Z-matrix tmplt file hin -- Hyperchem HIN file icon -- Icon 8 file idatm -- IDATM file sdf -- MDL Isis SDF file m3d -- M3D file macmol -- Mac Molecule file macmod -- Macromodel file micro -- Micro World file mm2in -- MM2 Input file mm2out -- MM2 Ouput file mm3 -- MM3 file mmads -- MMADS file mdl -- MDL Molfile file miv -- MolInventor file mopcrt -- Mopac Cartesian file mopint -- Mopac Internal file csr -- MSI Quanta CSR file pcmod -- PC Model file pdb -- PDB file psz -- PS-GVB Z-Matrix file psc -- PS-GVB Cartesian file report -- Report file smiles -- SMILES file spar -- Spartan file mol -- Sybyl Mol file mol2 -- Sybyl Mol2 file maccs -- MDL Maccs file torlist -- Torsion List file unixyz -- UniChem XYZ file xyz -- XYZ file xed -- XED file ----- Jesus M. Castagnetto M. | "Organic Chemistry: The practice Dep.of Chemistry - New York University | of transmuting vile substances 4 Washington Pl, Room 514. NY 10003 | into publications" (The Last Word- jesus@canarylab.chem.nyu.edu | The Ultimate Scientific Dictionary) From JeffAyres@postoffice.worldnet.att.net Mon Oct 21 16:16:20 1996 Received: from mtigwc02.worldnet.att.net for JeffAyres@postoffice.worldnet.att.net by www.ccl.net (8.8.0/950822.1) id QAA29015; Mon, 21 Oct 1996 16:06:09 -0400 (EDT) Received: from LOCALNAME ([207.147.238.62]) by mtigwc02.worldnet.att.net (post.office MTA v2.0 0613 ) with SMTP id AAA9206 for ; Mon, 21 Oct 1996 20:05:32 +0000 X-Sender: JeffAyres@postoffice.worldnet.att.net X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Jeffrey J Ayres Subject: Re: CCL:IR-intensities and dipole moment Date: Mon, 21 Oct 1996 20:05:32 +0000 Message-ID: <19961021200530.AAA9206@LOCALNAME> At 02:16 PM 10/17/96 +0000, you wrote: >Dear netters, > >I'm looking for a formula for calculating the IR intensities >from the transition dipole moments of organic molecules. Until >now I've calculated the dipole moments of the ground state and >at the maximum point of the vibration. > >Perhaps you can help me with this problem (with comments or >literature). > >Yours sincerly > Dirk Hoevener > >-- >Dirk Hoevener >E-Mail: dirkh@topas.chemie.uni-dortmund.de >WWW: http://www.chemie.uni-dortmund.de/~dirkh/dirkh.html > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: dirkh@Topas.Chemie.Uni-Dortmund.de >-- Original Sender From: Address: dirkh@Topas.Chemie.Uni-Dortmund.de >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From JeffAyres@postoffice.worldnet.att.net Mon Oct 21 16:32:01 1996 Received: from mtigwc02.worldnet.att.net for JeffAyres@postoffice.worldnet.att.net by www.ccl.net (8.8.0/950822.1) id QAA29020; Mon, 21 Oct 1996 16:06:35 -0400 (EDT) Received: from LOCALNAME ([207.147.238.62]) by mtigwc02.worldnet.att.net (post.office MTA v2.0 0613 ) with SMTP id AAB9206 for ; Mon, 21 Oct 1996 20:05:34 +0000 X-Sender: JeffAyres@postoffice.worldnet.att.net X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Jeffrey J Ayres Subject: Re: CCL:IR-intensities and dipole moment Date: Mon, 21 Oct 1996 20:05:34 +0000 Message-ID: <19961021200530.AAB9206@LOCALNAME> >Date: Mon, 21 Oct 1996 12:54:10 >To: Dirk Hoevener >From: Jeffrey J Ayres >Subject: Re: CCL:IR-intensities and dipole moment > >At 02:16 PM 10/17/96 +0000, you wrote: >>Dear netters, >> >>I'm looking for a formula for calculating the IR intensities >>from the transition dipole moments of organic molecules. Until >You seem confused at this point. It appears you are seeking the dipole moments from the IR intensities. Since in the next sentence you stated you were able to calculate two dipole moments, the assumption was made that you want the dipole moments, not the IR intensities. >>now I've calculated the dipole moments of the ground state and >>at the maximum point of the vibration. >> >>Perhaps you can help me with this problem (with comments or >>literature). >> >>Yours sincerly >> Dirk Hoevener >> >>-- >>Dirk Hoevener >>E-Mail: dirkh@topas.chemie.uni-dortmund.de >>WWW: http://www.chemie.uni-dortmund.de/~dirkh/dirkh.html >> >>-------This is added Automatically by the Software-------- >>-- Original Sender Envelope Address: dirkh@Topas.Chemie.Uni-Dortmund.de >>-- Original Sender From: Address: dirkh@Topas.Chemie.Uni-Dortmund.de >>CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >>MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >>Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search >> Web: http://www.ccl.net/chemistry.html >> >> >I'm not sure if you are basing your calculations on empirical results or theory. >P.W. Atkins Physical Chemistry 2nd edition (Freeman, New York) 1982 pp604-608 describes a method for calculating the transition moment from the integrated absorbtion coefficient. The method described requires experimental measurement of the >absorbtion coefficient. >An equation relating the dipole moment to the precise wavefunctions, wavefunction of the initial state and wavefunction of the final state is also refered to on page 607. > From jhwang@bphp.sci.ccny.cuny.edu Mon Oct 21 21:16:20 1996 Received: from bphp.sci.ccny.cuny.edu for jhwang@bphp.sci.ccny.cuny.edu by www.ccl.net (8.8.0/950822.1) id UAA00681; Mon, 21 Oct 1996 20:41:04 -0400 (EDT) Message-Id: <199610220041.UAA00681@www.ccl.net> Received: by bphp.sci.ccny.cuny.edu (1.38.193.4/16.2) id AA00938; Mon, 21 Oct 1996 20:39:43 -0400 Date: Mon, 21 Oct 1996 20:39:43 -0400 From: jianghua wang To: chemistry@www.ccl.net Subject: PKa Heli, everyone: I am lookIs there any porogram which acan calculated PkaKa for small pmoleculle? Any suggestion should beThe dsuggestion will be appreciated. Joshua Wang CCNY Phys. Dept. New York, NY 10031 From ccl@www.ccl.net Fri Oct 18 17:15:39 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id QAA07139; Fri, 18 Oct 1996 16:54:41 -0400 (EDT) Received: from po4.andrew.cmu.edu for mm6n+@andrew.cmu.edu by bedrock.ccl.net (8.8.0/950822.1) id QAA19646; Fri, 18 Oct 1996 16:54:40 -0400 (EDT) Received: (from postman@localhost) by po4.andrew.cmu.edu (8.7.5/8.7.3) id QAA01284 for chemistry@ccl.net; Fri, 18 Oct 1996 16:54:23 -0400 Received: via switchmail; Fri, 18 Oct 1996 16:54:09 -0400 (EDT) Received: from unix19.andrew.cmu.edu via qmail ID ; Fri, 18 Oct 1996 16:53:14 -0400 (EDT) Received: from unix19.andrew.cmu.edu via qmail ID ; Fri, 18 Oct 1996 16:53:12 -0400 (EDT) Received: from mms.4.60.Jun.27.1996.03.02.53.sun4.51.EzMail.2.0.CUILIB.3.45.SNAP.NOT.LINKED.unix19.andrew.cmu.edu.sun4m.54 via MS.5.6.unix19.andrew.cmu.edu.sun4_51; Fri, 18 Oct 1996 16:53:12 -0400 (EDT) Message-ID: Date: Fri, 18 Oct 1996 16:53:12 -0400 (EDT) From: Marcela Madrid To: chemistry@ccl.net Subject: CCL: MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP November 11-14, 1996 Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 ----------------------------------------------------------------------------- The Pittsburgh Supercomputing Center invites you to apply for our Message Passing and Distributed Computing Workshop to be held November 11-14, 1996. The purpose of this workshop is to familiarize researchers and programmers with the use of message passing to run parallel code on a cluster of homogeneous or heterogeneous machines. The goal is for a new user to successfully develop basic codes using message passing (especially MPI). There will be extensive hands-on exercises. Participants must have prior experience with Fortran or C and with the UNIX operating system. Admission is free to the academic community. Interested corporate and government applicants should contact the PSC corporate liaison at (412) 268-4960 for information on attendance fees. Housing and travel are the responsibility of participants, but we will assist you in making reservations. Group rates on hotel accommodations are available on a first-come, first-served basis. To register, please return the application form below by October 23, 1996 to: Workshop Application Committee ATTN: Dr. Marcela Madrid Pittsburgh Supercomputing Center 4400 Fifth Avenue, Pittsburgh, PA 15213. You may also e-mail the form below to workshop@psc.edu or fax it to (412/268-5832). More information about PSC's educational and training efforts can be found at: http://www.psc.edu/general/education/education.html ****************************************************************************** MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP Nov. 11-14, 1996 Name:________________________________________________________________________ Department:__________________________________________________________________ Univ/Ind/Gov Affiliation:_______________________________________________________ Address:______________________________________________________________________ _____________________________________________________________________________ Telephone:___________________________________________________________________ Electronic Mail Address:________________________________________________________ Social Security Number:__________________________ Citizenship:__________________ Are you a PSC User?____________________ If yes, username:_______________________ Academic Standing:_____________ F - Faculty UG - Undergraduate I - Industrial PD - Postdoctorate UR - University Research Staff GV - Government GS - Graduate Student UN - Univerisity Non-Research Staff O - Other: Would you like assistance with arranging hotel accommodations?__________________ Briefly describe your computing background (scalar, vector, parallel, platforms, languages) and research interests. ______________________________________________________________________________ ______________________________________________________________________________ From SZILAGYI@ps1515.chemie.uni-marburg.de Mon Oct 21 10:28:04 1996 Received: from Mailer.Uni-Marburg.DE for SZILAGYI@ps1515.chemie.uni-marburg.de by www.ccl.net (8.8.0/950822.1) id JAA25141; Mon, 21 Oct 1996 09:27:44 -0400 (EDT) Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA36803; Mon, 21 Oct 1996 15:25:12 +0200 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.20); 21 Oct 96 15:26:27 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.20); 21 Oct 96 15:26:15 GMT+2 From: "Robert K. Szilagyi" To: chemistry@www.ccl.net Date: Mon, 21 Oct 1996 15:18:27 MDT Subject: Urgent !! Serious Security Bug.... (fwd) Priority: normal Message-Id: <4C07312286@ps1515.chemie.uni-marburg.de> Dear members, sorry for this off-topic mail, but I think there are several people whom this problem could be quite important!!!! ---------- Forwarded message ---------- Date: Mon, 21 Oct 1996 11:53:03 +0200 (MET DST) From: hj@globecom.net To: alpha-osf-managers@ornl.gov Subject: Urgent !! Serious Security Bug.... (fwd) I forward this e-mail from the Bugtraq mailing-list. This bug doesn't only crash/reboot linux as the text says, but the following OS's too: 1) Reboot: OSF/1 3.2C, Solaris2.4 x86 2) Ignored: *BSD, SunOS4.1.x, IOS, AIX3.2.5, VMS e Solaris 2.4 Sparc, Irix. 3) Respond: M$ e OS/2 4) Crash: Linux, AIX4, OSF <= 3.2C and AIX3.2.5 on Token-ring. If you need more info, check out the Archives of Bugtraq at the following URL: http://geek-girl.com/bugtraq/ p.s. The patch that the text mentions IS NOT included, dince it is a Linux patch. d.s. -----=<->=-----==-----=<->=-----=<|>=-----=<->=-----=<\>=-----=<->=----- Henrik Johansson email: hj@globecom.net tel: +46 (0)31-775 00 90 Systems Manager mobile: +46 (0)706-25 15 45 fax: +46 (0)31-775 00 85 GlobeCom Network "When communicating is your need" http://globecom.net/ -----=<->=-----=<\>=-----=<->=-----=<|>=-----=<->=-----==-----=<->=----- ---------- Forwarded message ---------- Date: Sat, 19 Oct 1996 18:43:39 +0200 From: Jake the Prince To: Multiple recipients of list BUGTRAQ Subject: Urgent !! Serious Linux Security Bug.... Hi, Today we saw an email from Linus Torvalds advising of a problem with Linux and ping. Basically you can reboot a linux box remotely if some scenario's are right. From what we can tell and this has all been verified is: If anyone in the world with a Windows 95 machine can ping your Linux box they can potentially reboot that machine.. Hence a serious denial of service OR loss of data. Scenario: Win95 user types 'ping -l 65510 host.running.linux'. Result: That machine reboots OR freezes. On the Linux machine, you need to be running kernel version 2.0.7(It's the lowest we run) up to version 2.0.20(The highest we're running). With ping you can use value 65508-65527. We have extensively tested both of these. I'm sure there are thousands of Linux systems that could be affected. There IS a BETA patch out and it DOES work.. If you don't have that patch code as of yet, it's attached. Cyaz Jake The Prince PS..... Thanks to whoever found this serious bug... - /-----------------------------------------------------------\ | I have just one \|/ ____ \|/ | | thing to say... ~@-/ oO \-@~ Neener, neener, neener. | | /_( \__/ )_\ | | \__U_/ | | | | -*- Opp -*- (usa@win95.com) -*- USA_Direkt -*- | \-----------------------------------------------------------/ From ccl@www.ccl.net Mon Oct 21 16:49:06 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id PAA28843; Mon, 21 Oct 1996 15:30:47 -0400 (EDT) Received: from sums2.rdg.ac.uk for P.C.H.Mitchell@reading.ac.uk by bedrock.ccl.net (8.8.0/950822.1) id PAA02478; Mon, 21 Oct 1996 15:30:43 -0400 (EDT) Received: from suma3.rdg.ac.uk (actually host suma3-e3.rdg.ac.uk) by sums2.rdg.ac.uk with ESMTP; Mon, 21 Oct 1996 20:30:04 +0100 Received: from localhost by suma3.rdg.ac.uk (8.7.5/8.7.3) with ESMTP id UAA19454; Mon, 21 Oct 1996 20:30:01 +0100 (BST) Date: Mon, 21 Oct 1996 20:30:01 +0100 (BST) From: Philip Mitchell To: Philip Mitchell cc: chemistry@www.ccl.net, chemistry@www.ccl.net, chemistry@ccl.net Subject: Re: CCL:Computer Modelling of Inorganic Chemicals: Dec 18 96 London In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: text/PLAIN; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable Here is the final programme and registration information. THE ROYAL SOCIETY OF CHEMISTRY INDUSTRIAL INORGANIC CHEMICALS GROUP A ONE DAY SYMPOSIUM ON COMPUTER MODELLING OF INORGANIC CHEMICALS The Scientific Societies Lecture Theatre, London Wednesday 18 December 1996 The meeting with invited speakers from academia and industry will focus o= n how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals.=20 COMPUTER MODELLING OF INORGANIC CHEMICALS Wednesday 18 December 1996 The Scientific Societies Lecture Theatre New Burlington Place Off Regent Street London. W1X 1AB. SYMPOSIUM PROGRAMME 09.00 - 09.30 Registration and coffee 09.30 - 09.35 Welcome: Dr Philip Mitchell, University of Reading 09.35 - 10.30 Professor Richard Catlow, Royal Institution Modelling ceramics and ionic conductors 10.30 - 11.00 Dr Marina Taylor, University of Reading Modelling biominerals and bone formation 11.00 - 11.30 Dr Dewi Lewis, University of Cambridge Modelling the templated synthesis of microporous materials 11.30 - 12.00 Dr Mark Biggs, University of Surrey Molecular modelling of microporous carbons and =20 fluids within them 12.00 - 13.00 LUNCH 13.00 - 13.45 Dr Elizabeth Colbourn, Oxford Materials Ltd Modelling defects and reactions at inorganic surfaces 13.45 - 14.30 Dr Steve Parker, University of Bath Surface morphology and crystallisation 14:30 - 15:00 Mr. Phillip Sinclair, Royal Institution=20 Acid catalysed reactivity in zeolites 15.00 - 15.30 TEA 15.30 - 16.00 Dr Philip Mitchell, University of Reading Density functional theory calculations on catalysts 16.00 - 16.30 Dr Elaine Moore, Open University NMR of silanediols on surfaces 16.30 - 17.00 Dr. S. Ramdas, Imperial College Who wants molecular modelling of inorganic materials? and General Discussion REGISTRATION FORM COMPUTER MODELLING OF INORGANIC CHEMICALS Wednesday 18 December 1996 Scientific Societies Lecture Theatre New Burlington Place Off Regent Street London. W1X 1AB. Please complete in BLOCK CAPITALS and return with the FULL FEE to : Dr. Philip C.H. Mitchell, Department of Chemistry, University of Reading, Reading. RG6 6AD.=20 SURNAME..................................................................= ......INITIALS................................................. Dr/Mr/Ms/Miss/Mrs (please delete where applicable) FIRST NAME FOR LAPEL BADGE...............................................= .................................................. AFFILIATION/COMPANY......................................................= .......................................................... .........................................................................= .........................................................................= ............ .........................................................................= .........................................................................= ............ TEL NO...................................................................= ..........FAX........................................................... Please tick box and make cheque payable to "Modelling Conference". ( RSC Member =9C40.00 ( Non-Member =9C50.00 ( Students, retired and non-employed RSC Members =9C25.00 Deadline for receipt of applications is 15 November 1996 =09 =09 The registration fee covers attendance at the meeting and accompanying documentation, morning coffee, buffet lunch and afternoon tea. Tickets will not be issued but if a receipt is required please enclose a stamped addressed envelope. Please note that t he Group is not registered for value added tax and VAT invoices therefore cannot be issued.=20 Dr. Philip C.H. Mitchell Department of Chemistry, University of Reading, Tel : 44 (0) 118 931 6344 Whiteknights, Reading, Fax: 44 (0) 118 931 1610 RG6 6AD. UK Email: scsmitch@reading.ac.uk, or P.C.H. Mitchell@reading.ac.uk Dr Philip C.H. Mitchell Mail: Department of Chemistry, University of Reading,=20 Whiteknights, Reading RG6 6AD, UK Email(JANET): scsmitch@reading.ac.uk or: P.C.H.Mitchell@reading.ac.uk Voice: +44 (0) 118 931 6344 (direct line) [PLEASE NOTE NEW NUMBER!] Fax: +44 (0) 118 931 1610 From ccl@www.ccl.net Mon Oct 21 21:33:41 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id UAA00699; Mon, 21 Oct 1996 20:42:00 -0400 (EDT) Received: from ribozyme.vadms.wsu.edu for thompson@ribozyme.vadms.wsu.edu by bedrock.ccl.net (8.8.0/950822.1) id UAA12577; Mon, 21 Oct 1996 20:41:58 -0400 (EDT) Received: by ribozyme.vadms.wsu.edu (950413.SGI.8.6.12/930416.SGI) id QAA22845; Mon, 21 Oct 1996 16:38:13 -0700 Date: Mon, 21 Oct 1996 16:38:12 -0700 (PDT) From: "Steven M. Thompson" To: chemistry@www.ccl.net Subject: Last minute PSB '97 Education Section update Message-ID: Please excuse multiple postings - you may be on more than one of my lists. Hello All (fellow biocomputing educators) - The paper deadline is long past and the hotel reservation assurance is now on a space available basis but PSB still wants your participation: Pacific Symposium on Biocomputing Monday, January 6 through Thursday, January 9, 1997 Ritz Carlton Kapalua, Maui, Hawaii PSB '97 is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. Poster Abstracts will be accepted until November 1, 1996. However, authors of abstracts must be registered and paid by the same day in order to be included in the abstract booklet. Submit abstracts directly to Russ Altman (altman@camis.stanford.edu). Please consult the PSB web site for further information: http://www.cgl.ucsf.edu/psb Our special discussion section on BIOCOMPUTING EDUCATION is still soliciting participation as well. Send me a copy of your abstract as well as Dr. Altman, if it's in the area of education, and you still have time to get an abstract in. Otherwise, if you just want to help out in the discussion, please contact me for more details and a plan of attack. Big thank you's are noted to those individuals that have already submitted abstracts to and volunteered to assist in our Education section: Bruno Gaeta, Tim Littlejohn and colleagues at The Australian National Genomic Information Service: "Teaching practical biocomputing to biologists in Australia" "Web based bioinformatics services in Australia - WebANGIS" Christopher Dubay and William Hersh at Oregon Health Sciences University: "Implementing a curriculum for a Masters of Science program in Medical Informatics that develops biomedical computing skills" and my Co-Director for the PSB '97 Education Section, Susan J. Johns of the VADMS Center at Washington State University: "Biocomputing instruction on a shoe string" We are still hoping to arrange for Dr. Mitchell Sogin of the Woods Hole Marine Biological Laboratory to give our section's introductory talk on how he has developed, organized, and implemented his (along with Dr. Dan Davison of the Univerity of Houston) highly successful and long-running "Workshop on Molecular Evolution" although the certainty of this is contigent on funding availability. Regardless of whether Dr. Sogin can participate or not, we are confident that the PSB 1997 Education section will again be a success and are looking forward to working with you all in Hawaii this January. - Steve Steven M. Thompson Consultant in Molecular Genetics and Sequence Analysis Center for Visualization, Analysis & Design in the Molecular Sciences (VADMS) Washington State University, Pullman, WA 99164-4660, USA AT&Tnet: (509) 335-3179 FAX: (509) 335-9688 INTERnet: thompson@ribozyme.vadms.wsu.edu