From chemistry-request@www.ccl.net Thu Feb 18 02:54:48 1999 Received: from euler.central.cranfield.ac.uk (euler.central.cranfield.ac.uk [138.250.48.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA28079 Thu, 18 Feb 1999 02:54:47 -0500 (EST) Received: from btmodelling.pc.cranfield.ac.uk ([138.250.75.1] helo=btmodelling) by euler.central.cranfield.ac.uk with smtp (Exim 1.92 #2) for chemistry@www.ccl.net id 10DOIJ-00077o-00; Thu, 18 Feb 1999 07:54:47 +0000 Message-Id: <3.0.3.32.19990218075008.009a8a50@mailboxes.ccc.cranfield.ac.uk> X-Sender: bi0100@mailboxes.ccc.cranfield.ac.uk X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Thu, 18 Feb 1999 07:50:08 +0000 To: chemistry@www.ccl.net From: Richard M Day Subject: Modelling Boronic acid - protein interactions Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi, I am looking for an empirical aka. molecular mechanics modelling program/parameter set that will allow me to model the interaction between cis-diols present in glycosylated proteins and boronic acid. Does anybody know which setup will allow us to do this ? Thanks, Summary of replies as usual ! Richard D. PhD Student Cranfield University UK From chemistry-request@www.ccl.net Thu Feb 18 03:58:59 1999 Received: from melba.fkem2.lth.se (melba.fkem2.lth.se [130.235.27.82]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA28266 Thu, 18 Feb 1999 03:58:59 -0500 (EST) Received: from melba.fkem2.lth.se (melba.fkem2.lth.se [130.235.27.82]) by melba.fkem2.lth.se (980427.SGI.8.8.8/980728.SGI.AUTOCF) via SMTP id KAA98648; Thu, 18 Feb 1999 10:05:32 +0100 (CET) Date: Thu, 18 Feb 1999 10:05:32 +0100 (CET) From: Fernando Luis Barroso da Silva Reply-To: Fernando Luis Barroso da Silva To: CHEMISTRY@www.ccl.net cc: Goutam Das , Fernando Luis Barroso da Silva Subject: Re: CCL:intro text on MD In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 17 Feb 1999, Goutam Das wrote: > Dear CCLer's: > > I would deeply appreciate if anyone of you could refer me to introductory > texts (suitable for self study) on performing molecular dynamics > simulations, suitable at the undergrad/adv undergrad/beginning grad levels > and also refer me to relevant websites containing educational material. > (Articles from J. Chem Educ would be helpful as well!) I would also like to > know if there are free PC/Mac software downloadable from the web to do > these. Any and every help will be appreciated. > > Thank you in advance. > > Goutam Das > Hi Goutam, You may wish to look into the following references: [1] D.Frenkel and B.Smit, "Understanding Molecular Simulation - From algorithms to applications", Academic Press, 1996. (You can also try to check http://www.hpcn.tudelft.nl/frenkel_smit.html) [2] M.P.Allen and D.J.Tildesley, "Computer simulation of liquids", Clarendon Press, Oxford, 1987 (Sometimes people call this book "the bible"). [3] O.Teleman, B.Jonsson and S.Engstrom, J.Chem.Educ.70,p.641 (1993). [4] http://gserv1.dl.ac.uk/CCP/CCP5/main.html [5] http://antas.agraria.uniss.it/ / Fernando. -- Fernando Luis Barroso da Silva Physical Chemistry II - Chemical Center POB 124 - Lund University Fax: +46 (46) 2224543 S-221 00 Lund, Sweden Phone: +46 (46) 2228241 (lab) E-mail: fernando@melba.fkem2.lth.se +46 (46) 2220381 (office) Fernando_Luis.Barroso_da_Silva@fkem2.lth.se http://www.fkem2.lth.se/personnel/fernando/dasilva.html http://idefix.ffclrp.usp.br/barroso/fernando.html From chemistry-request@www.ccl.net Thu Feb 18 06:07:14 1999 Received: from tracker.excite.com (tracker-rwcmta.excite.com [198.3.99.217]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA28732 Thu, 18 Feb 1999 06:07:13 -0500 (EST) From: t1m1@excite.com Received: from bucky.excite.com ([199.172.152.80]) by tracker.excite.com (InterMail v4.00.03.11 201-229-104-111) with ESMTP id <19990218110700.LGYW12274.tracker@bucky.excite.com> for ; Thu, 18 Feb 1999 03:07:00 -0800 To: chemistry@www.ccl.net Subject: overlap matrix in spartan Message-Id: <919336020.7317.863@excite.com> Date: Thu, 18 Feb 1999 03:07:00 PST X-Mailer: Excite Mail X-Sender-Ip: 134.206.150.8 MIME-Version: 1.0 Content-Type: text/plain Dear Netters I want to know if it's possible to extract the overlap matrix in the output of calculationDFT do by spartan. thanks for your advice _______________________________________________________ Get your free, private email at http://mail.excite.com/ From chemistry-request@www.ccl.net Wed Feb 17 00:02:49 1999 Received: from Mercury.unix.acs.cc.unt.edu (mercury.acs.unt.edu [129.120.220.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id AAA29278 Wed, 17 Feb 1999 00:02:49 -0500 (EST) Received: from jove.acs.unt.edu (6930@jove.acs.unt.edu [129.120.220.41]) by Mercury.unix.acs.cc.unt.edu (8.8.8/8.8.8) with ESMTP id XAA11472; Tue, 16 Feb 1999 23:02:47 -0600 (CST) Received: from localhost (aiz0001@localhost) by jove.acs.unt.edu (8.8.8/8.8.8) with SMTP id XAA19896; Tue, 16 Feb 1999 23:02:41 -0600 (CST) Date: Tue, 16 Feb 1999 23:02:41 -0600 (CST) From: Anita Ilze Zvaigzne To: DaveCam@raex.com cc: chemistry@www.ccl.net Subject: Re: CCL:Thyroid help In-Reply-To: <199902160529.AAA29060@www.ccl.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dave Campano; Your best best to obtain the Proloid is to have your friend go to South America with the prescription. Asking for a person on this list to serve as a middleman to "import" the Proloid into the U.S. could put that person at risk for serious legal consequences -- irregardless of the humanitarian nature of this request. Sorry to tie up the bandwidth with a non-computational chemistry issue, but I felt that this point needed to be stated. Thanks. Sincerely, Anita Zvaigzne From chemistry-request@www.ccl.net Wed Feb 17 06:08:31 1999 Received: from ns.dsm.nl (ns.dsm.nl [163.175.153.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA00731 Wed, 17 Feb 1999 06:08:28 -0500 (EST) From: Steven.Creve@dsm-group.com Received: from dsm-fw1. (dsm-fw1.dsm.nl [163.175.153.254]) by ns.dsm.nl (8.8.6/MQT) with SMTP id MAA16358 for ; Wed, 17 Feb 1999 12:15:10 +0100 (MET) Received: from localhost (root@localhost) by dsm-om1.dsm.nl (8.8.6/MQT) with SMTP id GAA28803 for CHEMISTRY@www.ccl.net;Wed, 17 Feb 1999 06:06:26 -0500 ("EST) X-OpenMail-Hops: 5 Date: Wed, 17 Feb 1999 12:08:31 +0100 X-OpenMail-Transport-Id: <06F7036CAA32F001/NL/400net/DSM/36CAA268.10DD.F80F.000> Message-Id: <"36CAA268.10DD.F80F.000*Creve_Steven_SJR//RESEARCH/NL/400net/DSM"@MHS> Subject: CCL:G:PCM models MIME-Version: 1.0 TO: CHEMISTRY@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 7bit Hi all, When running PCM calculations in Gaussian, what is exactly contained in the final energy? Steven From chemistry-request@www.ccl.net Wed Feb 17 12:04:42 1999 Received: from helios.qc.ag-berlin.mpg.de (helios.QC.AG-Berlin.MPG.DE [141.20.74.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA04477 Wed, 17 Feb 1999 12:04:35 -0500 (EST) Received: from helios.QC.AG-Berlin.MPG.DE by helios.qc.ag-berlin.mpg.de (AIX 3.2/UCB 5.64/4.03) id AA18250; Wed, 17 Feb 1999 18:04:16 +0100 Date: Wed, 17 Feb 1999 18:04:16 +0100 Message-Id: <9902171704.AA18250@helios.qc.ag-berlin.mpg.de> From: "jrh@qc.ag-berlin.mpg.de" To: CHEMISTRY@www.ccl.net Subject: Viewmol 2.2 has been released. What is Viewmol ? Viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results. The program's capabilities include: - Building and editing of molecules - Visualization of the geometry of a molecule - Tracing of a geometry optimization or a MD trajectory - Animation of normal vibrations or to show them as arrows - Drawing of IR, Raman, and inelastic neutron scattering spectra - Drawing of an MO energy level or density of states diagram - Drawing of basis functions, molecular orbitals, and electron densities - Display of forces acting on each atom in a certain configuration - Drawings generated by Viewmol can be saved as TIFF, HPGL, or PostScript files - Animations of normal modes can be converted to a video file (MPEG), e. g. for inclusion into World Wide Web documents (requires additional programs available on the Internet) - Interface to the freeware ray tracing program Rayshade (input file generation and use of Rayshade from within Viewmol) - Input and output in a variety of formats, new formats can be added easily by the user At present Viewmol includes input filters for Discover, DMol/DSolid/DMol3, Gaussian 9x, Gulp, Mopac, and Turbomole outputs as well as for PDB files. Structures can be saved as MSI car-files, MDL files, and Turbomole coordinate files. Viewmol's file format has been added to Babel so that Babel can serve as an input as well as an output filter for coordinates making all formats Babel can handle accessible by Viewmol. What is new in version 2.2 ? - Molecule building and editing capabilities - More than one molecule can be handled at once - Automatic file type recognition - Standard file selection dialog can be used to select files to load in addition to the old command line oriented mode - Periodic systems can be enlarged by adding more unit cells - Automatic recognition of hydrogen bonds - Improved drawing of isosurfaces - Capability to read Mopac outputs - Gaussian input filter extended to handle Gaussian98 outputs - Configuration dialog for selecting helper applications and language (no need to edit resource files anymore) - Viewmol file format added to Babel (if anybody knows where to submitted patches for Babel, please tell me) - a lot of bug fixes What operating systems does Viewmol run on ? Viewmol was developed using Linux, but it was also ported (or better recompiled) on a number of other operating systems. Currently, pre- compiled binaries are available for Linux (dynamically linked with Lesstif, statically linked with Motif), AIX, and IRIX. The program should also run on OSF1 and HP-UX, but due to a lack of direct access to such hardware I couldn't test it. Where do I get Viewmol ? Viewmol can be downloaded from the Computational Chemistry List archive (USA): - file://ftp.ccl.net/pub/chemistry/software/SOURCES/C/viewmol or from Akademische Software Kooperation Karlsruhe (Europe): - file://ftp.ask.uni-karlsruhe.de/pub/education/chemistry The source code and the precompiled binaries for Linux will also be available from Sunsite (USA) or your friendly neighbourhood mirror: - file://sunsite.unc.edu/pub/Linux/apps/graphics/visualization For the second site it may take a few days before the site administrators have moved the code to the given location. Jörg-Rüdiger Hill (jrh@qc.ag-berlin.mpg.de) From chemistry-request@www.ccl.net Wed Feb 17 16:23:56 1999 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA15462 Wed, 17 Feb 1999 16:23:55 -0500 (EST) Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id NAA15576 for ; Wed, 17 Feb 1999 13:15:10 -0800 (PST) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma015567; Wed, 17 Feb 99 13:15:06 -0800 Received: from shepherd.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id NAA24513; Wed, 17 Feb 1999 13:23:21 -0800 (PST) Received: by shepherd.mdli.com with Internet Mail Service (5.5.2232.9) id ; Wed, 17 Feb 1999 13:24:52 -0800 Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE5012B6504@shepherd.mdli.com> From: Bob Snyder To: "'Computational Chemistry Discussion Group'" Subject: Call For Papers - Combinatorial Chemistry Informatics at ACS New Orleans, August 1999 Date: Wed, 17 Feb 1999 13:24:44 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain The Chemical Information (CINF) Division is planning a series of sessions on Combinatorial Chemistry Informatics at the fall ACS meeting in New Orleans (August 1999). Each session will focus on a different aspect in the combinatorial chemistry process: from library design, virtual library analysis, and automated synthesis, through high-throughput screening. The four sessions will be presented sequentially to preserve the natural workflow. If you would like submit a talk for one of these sessions please contact the session organizer at the end of each session description below. Combinatorial Chemistry Informatics: Library Design Library design can be the most critical aspect in determining the success or failure of the resulting combinatorial library. Selection of the scaffold and R-groups (reagents) can have a profound effect on how well the library members bind to the desired target receptor. Information-based approaches to the design of combinatorial libraries is resulting in smaller, more effective libraries. This session will present novel techniques for library design and registration. Please contact Bob Snyder (bobs@mdli.com) for further information and submission of abstracts. Combinatorial Chemistry Informatics: Virtual Library Analysis/Diversity Assessment This session will focus on the creation and analysis of virtual combinatorial libraries as a means for pre-screening libraries prior to their synthesis. Various diversity measurements will be presented and their effectiveness measured. Please contact Bob Snyder (bobs@mdli.com) for further information and submission of abstracts. Combinatorial Chemistry Informatics: Automated Synthesis and Validation This session will cover information management and tracking methods for all steps of medium or high throughput synthesis. This includes experimental set-up, synthesis techniques, purification methods for synthesized compounds, analytical methods for compound verification, and registration of validated compounds. Speakers from industry, academia, or government who can describe approaches to information management for these issues as applied to their own research programs are preferred. Please contact Terry Wright (terryw@mdli.com) for further information and submission of abstracts. Combinatorial Chemistry Informatics: High-Throughput Screening Combinatorial libraries pose unique challenges to software programmers and developers who provide informatics programs for the drug discovery industry. These challenges include controlling robotic workstations used to create the libraries as well are register and validate the libraries before they are run in High-Throughput Screening (HTS) programs. This sessions will focus on how the presenters companies are dealing with this issue. Please contact Ron Delmendo (rond@mdli.com) for further information and submission of abstracts. Please submit your talks as soon as possible since each session will be limited to one half day. Bob Snyder Director, Chemistry Marketing MDL Information Systems email: bobs@mdli.com telephone: 510-895-1313 Never stop searching. From chemistry-request@www.ccl.net Thu Feb 18 12:07:40 1999 Received: from mamenchi.zrz.TU-Berlin.DE (mamenchi.zrz.TU-Berlin.DE [130.149.4.16]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA07995 Thu, 18 Feb 1999 12:07:26 -0500 (EST) Received: from mail.zrz.tu-berlin.de ([130.149.4.15]) by mamenchi.zrz.TU-Berlin.DE with esmtp (EXIM-2.12) for id 10DWv0-0003np-00; Thu, 18 Feb 1999 18:07:18 +0100 Received: from argon.chem.tu-berlin.de by mail.zrz.TU-Berlin.DE with SMTP (IC-PP); Thu, 18 Feb 1999 18:07:16 +0100 Received: by argon.chem.tu-berlin.de (AIX 3.2/UCB 5.64/ZRZ-AIX) id AA26393; Thu, 18 Feb 1999 18:09:17 +0100 From: Wolfram Koch Message-Id: <9902181709.AA26393@argon.chem.tu-berlin.de> Subject: basis sets for NMR in KS-DFT To: CHEMISTRY@www.ccl.net Date: Thu, 18 Feb 1999 18:09:17 +0100 (NFT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Hi there, is anyone aware of a systematic study exploring the basis set dependence of NMR chemical shift calculations (or of other magnetic properties, such as ESR g-tensors) in the context of DFT? Is there a consensus of what kind of basis set (size of valence space, polarization, diffuse functions) is appropriate? Thanks, Wolfram -- _________________________________________________________________________ Prof. Dr. Wolfram Koch Institut fuer Organische Chemie, Sekr.C3 Technische Universitaet Berlin Strasse des 17.Juni 135, D-10623 Berlin Fon: +49 30 314 27870, Fax: +49 30 314 21102 e-mail: kochw@argon.chem.TU-Berlin.DE _________________________________________________________________________ From chemistry-request@www.ccl.net Thu Feb 18 12:49:18 1999 Received: from sg7.chemie.uni-konstanz.de (sg7.chemie.uni-konstanz.de [134.34.7.80]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA14834 Thu, 18 Feb 1999 12:49:07 -0500 (EST) Received: from sgiclu.chemie.uni-konstanz.de (sg17.chemie.uni-konstanz.de [134.34.7.91]) by sg7.chemie.uni-konstanz.de (8.9.1/8.8.6) with SMTP id SAA08952 for <@sg7.chemie.uni-konstanz.de:chemistry@www.ccl.net>; Thu, 18 Feb 1999 18:47:17 +0100 (MET) Received: by sgiclu.chemie.uni-konstanz.de (950413.SGI.8.6.12/940406.SGI) id SAA07195; Thu, 18 Feb 1999 18:44:32 +0100 From: peha@sg17.chemie.uni-konstanz.de (Peter Happersberger) Message-Id: <9902181844.ZM7193@sg17.chemie.uni-konstanz.de> Date: Thu, 18 Feb 1999 18:44:31 +0100 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net, peha@sgiclu.chemie.uni-konstanz.de Subject: Conversion PDB files to GROMACS trajectory file ??? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi there, may I can create a GROMACS trajectory file from multiple series of PDB files which I have got from a MD simulation with another software (TINKER)? I want to use the GROMACS software for further analysis of the MD simulation (e.g. calculation of radius of gyration, RMSD, H-bond analysis, analysis of secondary structure elements ....). Thanks Peter -- ------------------------------------------------------------------------ Peter Happersberger Ph.D. Student Faculty of Chemistry University of Konstanz Email: Peter.Happersberger@uni-konstanz.de URL: http://sg17.chemie.uni-konstanz.de/~peha/ Voicenet: ++49-(0)7531-88-3928 or Fax: ++49-(0)7531-88-3097 Papernet: AG Przybylski, P.O. Box M 732, 78457 Konstanz, Germany ------------------------------------------------------------------------- From chemistry-request@www.ccl.net Thu Feb 18 14:46:05 1999 Received: from rutchem.rutgers.edu (rutchem.rutgers.edu [128.6.1.216]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA20470 Thu, 18 Feb 1999 14:46:05 -0500 (EST) Received: from localhost (yong@localhost) by rutchem.rutgers.edu (8.8.8/8.6.10) with SMTP id TAA25631 for ; Thu, 18 Feb 1999 19:46:07 GMT Date: Thu, 18 Feb 1999 14:46:06 -0500 (EST) From: Dayong He To: chemistry@www.ccl.net Subject: 3D surface pattern recognition resources (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, everyone. I will appreciate if someone on this mailing list could point me to the resources of 3D surfce pattern recognition and its application on molecular moldeling. Any related information is welcome, such as review papers, books, research group, publica available codes. Thank you very much for your help. Dayong From chemistry-request@www.ccl.net Thu Feb 18 16:42:07 1999 Received: from reco7.musc.edu (reco7.musc.edu [128.23.81.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA27896 Thu, 18 Feb 1999 16:42:06 -0500 (EST) Received: from localhost (dayong@localhost) by reco7.musc.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via SMTP id QAA07566; Thu, 18 Feb 1999 16:41:31 -0800 (PST) Date: Thu, 18 Feb 1999 16:41:31 -0800 (PST) From: He Dayong To: chemistry@www.ccl.net cc: ww@george.rutgers.edu Subject: summary : Is there a program capable of converting ps file to latex file Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII A few weeks ago I posted a question about converting ps file to latex file, thanks a lot to the people who replied to my question. Here is my original question: On Wed, 27 Jan 1999, Dayong He wrote: Hello, Everyone, I just wonder if there is a code capable of converting PostScript file to latex file and also extracting out the figures in it. Thanks a lot in advance for your information. Dayong Based on the replies I recieved, it is not possible to do this job directly in one step. The practical approach is to extract the figures/pictures and the text in separate steps - convert ps file text file, and extract the figures and pictures in it. All the replies are listed below. Maybe we can scratch a short shell script to do it. Thank you very much for your replies. Dayong PS: replies, date and senders' email addresses. --------------------------------------------------------------------------- (1).Date: Wed, 27 Jan 1999 16:16:18-0500 (EST) Hi, He Dayong, As to my knowledge, there is a program called "ps2ascii" which could transform a ps file into a text file. But you will lose the image information. I remember there is a program called "ps2gif" which may extract images from ps files, but it seems could only extract the first image. So if the images are in different pages, you can just save them as one page per ps file, and try to extract those images. Wei ww@george.rutgers.edu ---------------------------------------------------------------------------- (2).Date: Wed, 27 Jan 1999 19:57:52 -0500 (EST) Please let me know if you obtained one; I personally do not think it is even remotely possible. Iraj Daizadeh, Ph. D. daizadeh@fas.harvard.edu ------------------------------------------------------------------------- (3) Date: Wed, 27 Jan 1999 17:54:06 -0800 Hi Dayong: Do you want to convert text files that you have in postscript to latex? Postscript describes text on a much lower level (i.e., on the level of single letters or word fragments) than latex and therefore knows nothing about LaTex's structures like sections, references, environments. I don't know what size of text you're thinking of, for a short one it is probably easiest to just type it manually, for large text bodies there might be some semi-automated way using OCR software that is also able to guess the structure from the layout. For extracting pictures, try - ps2epsi or pstoepsi: to convert single PS pages to "encapsulated" PS pictures - xfig: to edit these - psselect: to select single PS pages from a longer file. They are public domain, and you should find them on the web; let me know if you have questions about that. Wolfgang Huber whuber@almaden.ibm.com --------------------------------------------------------------------- (4). Date: Thu, 28 Jan 1999 11:03:15 +0000 (CUT) Hello Dayong, as I Know, there is no way to make a conversion, but you can use \usepackage{epsfig,psfig} in the header of a latex file and put the diseres postscript in with: \psfig{file=postscript_file.ps,width=17cm} If you've got to make changes in the postscript file, you can use gimp (www.gimp.org) to do that. Good luck Alex hofmann@thkin.pci.uni-leipzig.de --------------------------------------------------------------------- (5). Date: Fri, 29 Jan 1999 14:37:50 -0600 (CST) Hi Dayong, you can incorporate a postscript figure in a number of ways into a latex document (see book below), but I know of no way to do the Postscript -> Latex reaction. cheers, Toni toni@athe.wustl.edu --------------------------------------------------------------------- (6). Date: Sun, 07 Feb 1999 00:37:04 -0400 Hello Dayong, I work with latex by many years and I dont know some program that perform the conversion postscript to latex but I suggest you to ask to the company PCTEX that sell the latex program, the e-mail is: pti@crl.com and the phone number is (415) 388.8853 Gloria gcardena@lauca.usach.cl From chemistry-request@www.ccl.net Thu Feb 18 16:47:54 1999 Received: from risky3.thchem.siu.edu (risky3.thchem.siu.edu [131.230.89.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA28079 Thu, 18 Feb 1999 16:47:53 -0500 (EST) Received: from localhost (tapas@localhost) by risky3.thchem.siu.edu (AIX4.3/UCB 8.8.8/8.7) with SMTP id PAA24570 for ; Thu, 18 Feb 1999 15:52:49 -0600 Date: Thu, 18 Feb 1999 15:52:49 -0600 (CST) From: Tapas Kar To: "Comp. Chem. List" Subject: Databse for nanotube geometry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am looking for geometries (Cartesian or Z-matrix form) of simple Carbon nanotube. Is there any database available for such info? Tapas -------------------------------------------- Tapas Kar, Ph. D Asst. Scientist/Asst. Professor (Adjunct) Forestry Bldg 118 Department of Chemistry Southern Illinois University at Carbondale Illinois 62901-4409 Fax: (618) 453 6408 Tel: (618) 453 6433(Lab) 6485(Office) -------------------------------------------- From chemistry-request@www.ccl.net Thu Feb 18 20:45:17 1999 Received: from lux.levels.unisa.edu.au (orcaro@lux.levels.unisa.edu.au [130.220.16.65]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA12768 Thu, 18 Feb 1999 20:45:12 -0500 (EST) Received: (from orcaro@localhost) by lux.levels.unisa.edu.au (8.8.8+Sun/8.8.8) id MAA15856 for chemistry@www.ccl.net; Fri, 19 Feb 1999 12:15:09 +1030 (GMT+10:30) From: orcaro Message-Id: <199902190145.MAA15856@lux.levels.unisa.edu.au> Subject: AM1 for Ca To: chemistry@www.ccl.net (Comp Chem List) Date: Fri, 19 Feb 1999 12:15:08 +1030 (GMT+10:30) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hi all. Does anyone know whether there are AM1 parameters for calcium, and if so, where I can find them? Thanks * Anthony O'Dea * * orcaro@lux.levels.unisa.edu.au * * Surface and Materials Processing * * Ian Wark Research Institute * * University of South Australia *