From wsonnen@rcf.usc.edu Sun Sep 5 14:14:21 1993 Date: Sun, 5 Sep 93 21:14:21 PDT From: wsonnen@alnitak.usc.edu (Wayne Sonnen) Message-Id: <9309060414.AA28255@alnitak.usc.edu> To: chemistry@ccl.net Subject: presentation of data Dear Netters, I am seeking good reference books on the presentation of scientific data (tables, graphs, etc). Any recomendations would be appreciated. Thank you, Wayne sonnen wsonnen@alnitak.usc.edu P.S. I know that this request is not directly related to computational chemistry---but i hope you will excuse it. From UGLIENGO@ch.unito.it Mon Sep 6 11:13:58 1993 Date: Mon, 6 Sep 1993 9:13:58 +0200 (WET-DST) From: UGLIENGO@ch.unito.it Message-Id: <930906091358.181a@ch.unito.it> Subject: Molecular plots and editing To: chemistry@ccl.net I am interested in a public domain program to produce molecular structure plots of sufficiently high quality to be publishable on any Journal. It should also be able to: read the atomic coordinates from an XYZ file allows for any text or comments to be placed on the plotted structure allows for a stick and ball representation be able to send the output on an Hewlett-Packard or generic PostScript printer. Ideally it would be nice to have something which allows for distances and angle to be calculated and the resulting values to be placed anywhere in the molecular plot. Thank you very much in advance for any suggestions Piero Ugliengo From raman@bioc01.uthscsa.edu Mon Sep 6 04:06:52 1993 From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9309061406.AA13083@bioc01.uthscsa.edu> Subject: Re: presentation of data To: wsonnen@alnitak.usc.edu (Wayne Sonnen) Date: Mon, 6 Sep 1993 09:06:52 -0500 (CDT) Wayne: > > I am seeking good reference books on the presentation of scientific > data (tables, graphs, etc). Any recomendations would be appreciated. The best book I have seen for this subject is the one by EDWARD R. TUFTE entitled, THE VISUAL DISPLAY OF QUANTITATIVE INFORMATION. It is publishe by GRAPHICS PRESS in Cheshire, CT. Hope this helps. With regards -raman -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry c.raman@launchpad.unc.edu UTHSCSA 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From jkl@ccl.net Mon Sep 6 08:16:54 1993 From: Jan Labanowski Date: Mon, 6 Sep 1993 12:16:54 -0400 Message-Id: <199309061616.AA15929@krakow.ccl.net> To: chemistry@ccl.net Subject: fullerene coordinates available on kekule Netters, Some time ago I requested cartesians (or Z-matrices) for fullerenes, and was afforded many responses. I have compiled the cartesians for 20 fullerenes (20, 24, 26, 28, 30, 32, 36, 50, 60, 76, 78 [4 different ones], 80, 180, 240, 320, 540) and they are available as ASCII files from kekule via ftp (thanks Jan). I anticipate some of you may find these useful. The files are in Chem-3D format, which is trivial to transform into whatever you please even in the absence of having Chem-3D software. Incidentally, if you use Chem-3D to bring these up as pictures, don't be impatient with the big ones. Even my Quadra 800 hums for awhile before C540 appears . . . Finally, there's a file called "credits" with the names of the people whose donations I used. Thanks to ALL who responded. For those not intimately familiar with the field, I should point out that after C20, there are up to thousands of different possible isomers for individual fullerenes -- one should not necessarily assume that these are global minima. Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 (612) 624-0859 cramer@maroon.tc.umn.edu =============================================================== --------- Note added by Jan Labanowski (jkl@ccl.net) --------- Thank you Chris for this magnificent contribution. I placed the files on anonymous ftp on www.ccl.net in the /pub/chemistry/fullerenes directory. The following files are there: c180.cart3d, c20.cart3d, c24.cart3d, c240.cart3d, c26.cart3d, c28.cart3d, c30.cart3d, c32.cart3d, c320.cart3d, c36.cart3d, c50.cart3d, c540.cart3d, c60.cart3d, c76.cart3d, c78a.cart3d, c78b.cart3d, c78c.cart3d, c78d.cart3d, c80.cart3d, credits, readme To retrieve them all follow these instructions: ftp www.ccl.net [or ftp 128.146.36.48] Login: anonymous Password: your_e-mail_address ftp> cd /pub/chemistry/fullerenes ftp> mget * ftp> quit You can also retrieve them via e-mail. Send a message: send ./fullerenes/c180.cart3d from chemistry send ./fullerenes/c20.cart3d from chemistry ------- etc. send ./fullerenes/readme from chemistry to the address OSCPOST@ccl.net (or OSCPOST@OHSTPY.BITNET) and files will be delivered to your mailbox automatically. Jan Labanowski jkl@ccl.net From tropsha@gibbs.oit.unc.edu Mon Sep 6 18:59:14 1993 Date: Mon, 6 Sep 1993 13:58:14 +0501 (EDT) From: Alex Tropsha Subject: Re: presentation of data To: Wayne Sonnen Message-Id: On Sun, 5 Sep 1993, Wayne Sonnen wrote: > Date: Sun, 5 Sep 93 21:14:21 PDT > From: Wayne Sonnen > To: chemistry@ccl.net > Subject: presentation of data > > Dear Netters, > > I am seeking good reference books on the presentation of scientific > data (tables, graphs, etc). Any recomendations would be appreciated. > > Thank you, > Wayne sonnen > wsonnen@alnitak.usc.edu > > P.S. > I know that this request is not directly related to computational > chemistry---but i hope you will excuse it. Wayne: Try The ACS Style Guide: A Manual for Authors and Editors, J.S. Dodd, Ed., Clothbound $24.95, paperbound $16.95, ACS Publications, 1-800-227-5558. Alexander Tropsha, Ph.D. Assistant Professor, Director the Laboratory for Molecular Modeling School of Pharmacy University of North Carolina Chapel Hill, NC 27599-7360 Tel. (919) 966-2955 Fax (919) 966-6919 From dave@carbon.chem.csiro.au Tue Sep 7 06:34:53 1993 Message-Id: <199309070134.AA00735@shark.mel.dit.csiro.au> Date: Tue, 7 Sep 93 11:34:53 EST From: (Dr.) Dave Winkler Subject: Docs for ICON8 To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net Hi, netters, I have lost the docs for the ICON8 program from QCPE. Can anyone tell me whether they are available on the net? If not can anyone send me the part about adding extra elements with Huckel parameters at the end of the input deck? 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"