From chemistry-request@server.ccl.net Wed Aug 16 21:47:24 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA29411 for ; Wed, 16 Aug 2000 21:47:23 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id SAA19686 for ; Wed, 16 Aug 2000 18:43:11 -0700 (PDT) Received: from dial7.msi.com(146.202.9.107) by mailhost.msi.com via smap (V2.0) id xmab19680; Wed, 16 Aug 00 18:43:08 -0700 Message-Id: <4.3.2.7.0.20000816164730.00aba500@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Wed, 16 Aug 2000 16:50:26 -0700 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Cerius2 Workshops in Munchen, Germany Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id VAA29412 Molecular Simulations Inc. will be holding a pair of 2-day workshops at the Ludwig-Maximilian-University München in München, Germany. On October 17-18, the "Introduction to Cerius2 Workshop" will be offered. This course provides an overview of molecular modeling techniques for life sciences applications using Cerius2. The workshop will focus on basic skills for use of the interface and will explore various modules in the areas of rational-drug design, structure-based drug design, and combinatorial chemistry. Prior modeling experience is not assumed making this course a great place to learn molecular modeling with Cerius2. On October 19-20, the "Small Molecule and Drug Design with Cerius2" workshop will be offered. This workshop is aimed at our customers in the pharmaceutical industry and who are involved in drug design and who would like to make more effective use of modeling in their research. The course will focus on QSAR techniques and methodologies as well as structure-based drug design. Familiarity with the Cerius2 environment is required for attendance to this workshop. Fees for each 2-day course are DM 2200 commercial, DM 1100 government, and DM 880 academic. However, register for both courses and receive a 25% discount for the second course. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact us should you have any questions. Thank you very much. Jeffrey L. Nauss MSI Customer Training Programs -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752 From chemistry-request@server.ccl.net Thu Aug 17 02:09:56 2000 Received: from mail.sun.ac.za (mail.sun.ac.za [146.232.128.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA30426 for ; Thu, 17 Aug 2000 02:09:54 -0400 Received: from akad.sun.ac.za ([146.232.80.254]) by mail.sun.ac.za with esmtp (Exim 2.10 #1) id 13PIq6-0000FP-00 for chemistry@ccl.net; Thu, 17 Aug 2000 08:07:42 +0200 Received: from SUN_AKAD/SpoolDir by AKAD.SUN.AC.ZA (Mercury 1.48); 17 Aug 00 08:07:42 +0200 Received: from SpoolDir by SUN_AKAD (Mercury 1.48); 17 Aug 00 08:07:24 +0200 Received: from maties (146.232.209.204) by AKAD.SUN.AC.ZA (Mercury 1.48); 17 Aug 00 08:07:00 +0200 Reply-To: From: "Jan Dillen" To: Subject: SUMMARY: What is wrong with J.Comp.Chem.? Date: Thu, 17 Aug 2000 08:07:00 +0200 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Importance: Normal Dear all, Below a list of the responses received to my question whether there is a type-setting problem with some recent issues of JCC. The conclusion is: 1. The online version of JCC appears to be free of the errors mentioned, and a lot of people seem to read that before the printed version. 2. The editors of JCC acted before I had a chance to gather your responses and inform them about the problem. They have confirmed that there is a problem and have informed me that Wiley has been contacted and is investigating. Imibuliso! Jan Dillen 0--- The original posting: My copy of issue 7 of this year's J.Comput.Chem. does not contain one single minus sign. Both the formulae in ALL the articles and the tables with numerical data are affected. Originally, I though that this was a fluke and that I just happened to be unlucky, but I recently received issues 10 & 11, and both suffer >from the same disease. Right parentheses also seem to be missing in some, but not all mathematical formulae. Has anyone else noticed this problem? Here are a few pages for a quick test of some clearly missing minus signs: p 521 eq 14 & 15; p 548 eq 12 p 849 eq 2; p 894 eq 1 & 2 p 976 Table II (all values >0); p 990 eq 2 I will summarise and if a trend emerges, contact the editors and/or publisher. 1--- From: Markus Wagener [m.wagener@organon.oss.akzonobel.nl] I had a quick look at the online version of the first article, and eq 14 looks fine, it is: G = - RT ln q (14) Eq 15 also contains the minus sign. 2--- From: Steve Williams [willsd@conrad.appstate.edu] I checked my copies. All of the errors you mention are in mine as well, and there are many others. It seems that the minus signs ARE GONE! It is quite disturbing to see the Helmholz and Gibbs free energies as A = E TS and G = H TS, Boltzmann factors with positive exponents, Leonard Jones potentials without minus signs. I think that Wiley has dropped the ball in a spectacular fashion and I thank you for pointing this out. 3--- From: Damian Moran [dmoran@arches.uga.edu] I have forwarded your message onto Prof. Paul Schleyer (Editor JCC). 4--- From: Shobe, Dave [dshobe@sud-chemieinc.com] I would contact the editors, even if it's just one issue affected. 5--- From: Karl Irikura [karl.irikura@nist.gov] I checked the on-line (pdf) version and it looks OK to me (sprinkled with minus signs). 6--- From: Bill Smith [wsmith@msnet.mathstat.uoguelph.ca] I suspect the problem may relate to the printing of an Adobe acrobat file - probably on an HP Laserjet type of printer. We've had such problems in the past, unrelated to the journal you mention. Try upgrading your copy of Adobe Reader, or else try a different printer. Changing the printer settings may also solve the problem. 7--- From: Kieran F Lim (Lim Pak Kwan) [lim@deakin.edu.au] Bill Smith is correct in saying that the latest versus an earlier version is usually the problem. there is another possibility. when using the acrobat PDF "printer" there is an option to "embed" fonts. if this is done, then the PDF file will always view/print correctly. if fonts are not embedded (which makes a smaller PDF file) then the PDF file has to use the fonts which are available on the machine which is reading/printing the file. any missing fonts are substituted by the "nearest" font which in some cases gives gibberish "_" instead of "1/2" or sometimes missing symbols. 8--- From: Nicolai Lehnert [nicolai@eis05.stanford.edu] Yes, I noticed the problem and checked my volumes: Vol.6 is OK Vol.7 seems to be totally infected; just see p533, eq.1; it's just everywhere Vol.8 seems to be fine Vol.9 has problems again; for example p749, eq.1; but not as bad as Vol.7: some eqs actually have minus signs (p708) Vol.10 is a real catastrophy again; p894, 877, 816, ... Vol.11: same old blues; p1004, 990, 924, ... Vol.12 has minus signs! Did you already contact the publisher? Best regards, From chemistry-request@server.ccl.net Thu Aug 17 03:02:39 2000 Received: from lozen.uit.no (lozen.Uit.No [129.242.5.254]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA30624 for ; Thu, 17 Aug 2000 03:02:38 -0400 Received: from james.chem.uit.no (james.Chem.Uit.No [129.242.24.111]) by lozen.uit.no (8.10.1/8.10.1) with ESMTP id e7H72Ul20327; Thu, 17 Aug 2000 09:02:30 +0200 (METDST) Received: from chem.uit.no (uran.Chem.Uit.No [129.242.24.167]) by james.chem.uit.no (8.9.3/8.9.3) with ESMTP id JAA129342; Thu, 17 Aug 2000 09:07:00 +0200 (CEST) Sender: tsaue@chem.uit.no Message-ID: <399B8E02.99009AAB@chem.uit.no> Date: Thu, 17 Aug 2000 09:02:27 +0200 From: Trond Saue X-Mailer: Mozilla 4.7 [en] (X11; I; Linux 2.2.12-20 i686) X-Accept-Language: en MIME-Version: 1.0 To: Wagner Faustino CC: chemistry@ccl.net Subject: Re: CCL:lanthanides basis set References: <399B20F6.879B1EC6@dqfex.ufpe.br> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Contact Knut Fĉgri :knut.fagri@kjemi.uio.no Best wishes Trond Saue -- ********************************************************************** * Trond Saue * Universitetet i Tromsoe Phone: +47/77645205 * Institutt for kjemi, MNF Fax : +47/77644765 * N-9037 TROMSOE, NORWAY * Check out the DIRAC home page: * http://dirac.chem.sdu.dk/ * WEB: http://www.chem.uit.no/KJEMI/TEOCHEM/trond.html * *********************************************************************** From chemistry-request@server.ccl.net Thu Aug 17 06:40:01 2000 Received: from wirehead.arqule.com (email.arqule.com [12.27.160.89]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA31539 for ; Thu, 17 Aug 2000 06:40:01 -0400 Received: by WIREHEAD with Internet Mail Service (5.5.2650.21) id ; Thu, 17 Aug 2000 06:39:47 -0400 Message-ID: <6B00FB949906D211A88800104B8AE52001A55B4F@WIREHEAD> From: "Manchester, John" To: "'chemistry@ccl.net'" Subject: QSARs for molar absorptivity - summary Date: Thu, 17 Aug 2000 06:39:42 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Only got 2 responses to this post, pointing to approximate MO methods (ZINDO and VAMP, now part of Tsar). Depending on your point of view, maybe these can be considered QSARs. Except their accuracy doesn't depend on a logP calculator (that's an attempt at humor--it's still quite early here). Many thanks to Cikiu Liang and Doug Smith for their replies. John RESPONSES: ----- Zindo should be a good code for calcuating UV/Vis absorption spectra. Details please refer to http://www.msi.com/materials/cerius2/zindo.html. Hope this helps. Best Regards, Cikui ----- If you have Tsar or our new Tsar for Windows, along with VAMP (Tim Clark's semiempirical MO package that comes with the 3D version of Tsar) then you can perform calculations of UV/vis spectra using standard CI methods. Because Tsar works using a spreadsheet format, you can set up and calculate this and other properties for tens of thousands of compounds at once. You can also use the Neural Network capability within Tsar to create a model for molecular absorptivity based on your UV spectra calculations, other descriptors, and experimental data. Tsar runs on SGI while Tsar for Windows runs on Intel and Intel-compatible processors. The complete Tsar for Windows package, including VAMP, is quite reasonably priced. For more information on these products, please contact me via email at dsmith@oxmol.com or your local OMG sales representative. Doug ----- ORIGINAL POST: Hi CCLers, I'm looking for methods to estimate extinction coefficients (seems like there ought to be some fragment-based models), or at least cheap ways to calculate the UV absorption spectra for lots of compounds. I'd be most grateful for any information, and will summarize for the net. Thanks in advance, John John Manchester Senior Scientist Computational Design & Informatics tel: 781-994-0317 ArQule, Inc. fax: 781-938-9789 19 Presidential Way jmanchester@arqule.com Woburn, MA 01801 http://www.arqule.com From chemistry-request@server.ccl.net Thu Aug 17 06:43:11 2000 Received: from smtp1.mail.yahoo.com (smtp1.mail.yahoo.com [128.11.68.130]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA31551 for ; Thu, 17 Aug 2000 06:43:10 -0400 Received: from s10062.pc.nus.edu.sg (HELO scip8239) (137.132.24.189) by smtp1.mail.yahoo.com with SMTP; 17 Aug 2000 10:43:00 -0000 X-Apparently-From: Message-ID: <004f01c00837$e9b2b340$bd188489@nus.edu.sg> From: "Li Zhenhua" To: "Kim Bolton" , "CCL" References: <200008140732.JAA21112@josiah.phc.chalmers.se> Subject: Re: CCL:S squared values with DFT Date: Thu, 17 Aug 2000 18:42:54 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Use restricted open-shell DFT method can force it to 0.75. This can only work states other than singlet. For singlet has to use UHF, the has to be larger than 0.0. Or the wavefunction is unstable. This is what I found common for metal clusters. But I haven't examined how well is the ROHF DFT methods. ----- Original Message ----- From: "Kim Bolton" To: Sent: Monday, August 14, 2000 3:32 PM Subject: CCL:S squared values with DFT > > Hello, > > I am running DFT calculations on 3-atom vanadium clusters. There is > thus one (or three) unpaired electron, i.e., the ground state should be > a doublet (or quartet ..). This means that the S**2 (S squared) value > that I get should be 0.75. However, I am getting values that vary from > 0.77 to 10.1 (even though I have specified a doublet in the input file). > Should I be concerned about this or are S**2 values meaningless in DFT > calculations? If these values are of significance, how can I force my > calculations to give me S**2=0.75? > > Many thanks, > Kim Bolton > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > _________________________________________________________ Do You Yahoo!? Get your free @yahoo.com address at http://mail.yahoo.com From chemistry-request@server.ccl.net Thu Aug 17 06:53:45 2000 Received: from sina.com ([202.106.187.156]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA32455 for ; Thu, 17 Aug 2000 06:52:00 -0400 Received: (qmail 88168 invoked from network); 16 Aug 2000 10:34:14 -0000 Received: from unknown (HELO cgliu) (202.111.12.150) by 202.106.187.156 with SMTP; 16 Aug 2000 10:34:14 -0000 Message-ID: <002501c0076d$d1de2440$960c6fca@nju.edu.cn> From: "Chungen Liu" To: Cc: , , "adf mailing list" , Subject: Stories of molecular modelling wanted. Date: Wed, 16 Aug 2000 18:35:39 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2014.211 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2014.211 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id GAA32456 Dear all I don't know if it is appropriate to post this message here. If it is not appropriate, I am sorry for it. But I do hope you can help me. Does anyone know any stories about the successful application of molecular modelling in the invent of new materials, such as the superconductor, catalysts, medicine, nonlinear optical materials, magnetic materials and anything else? I will teach a course on the molecular modelling, and I would have some examples at hand to interest my students. Chungen From chemistry-request@server.ccl.net Wed Aug 16 23:58:06 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA29952 for ; Wed, 16 Aug 2000 23:58:05 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id UAA21984 for ; Wed, 16 Aug 2000 20:53:52 -0700 (PDT) Received: from dial3.msi.com(146.202.9.103) by mailhost.msi.com via smap (V2.0) id xmaa21939; Wed, 16 Aug 00 20:53:45 -0700 Message-Id: <4.3.2.7.0.20000816203933.00ad5630@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Wed, 16 Aug 2000 20:40:45 -0700 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Workshop on InsightII in Houston, TX Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_8674649==_.ALT" --=====================_8674649==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Molecular Simulations Inc. will be holding an introductory workshop on Sept 6-7 in Houston, TX. The "Introduction to Life Science Modeling in InsightII" workshop provides an overview of molecular modeling techniques for life sciences applications in the InsightII graphical user environment. Prior modeling experience is not assumed making this course a great place to start molecular modeling. Fees for the 2-day course are $1000 commercial, $500 government, and $400 academic. Further information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact us should you have any questions. Thank you very much. Jeffrey L. Nauss 858-799-5555 Beverly Batchelder 858-799-5711 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752 --=====================_8674649==_.ALT Content-Type: text/html; charset="us-ascii" Molecular Simulations Inc. will be holding an introductory workshop on Sept 6-7 in Houston, TX.  The "Introduction to Life Science Modeling in InsightII" workshop provides an overview of molecular modeling techniques for life sciences applications in the InsightII graphical user environment.  Prior modeling experience is not assumed making this course a great place to start molecular modeling.

Fees for the 2-day course are $1000 commercial, $500 government, and $400 academic.  Further information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training).

Please do not hesitate to contact us should you have any questions.

Thank you very much.

                                Jeffrey L. Nauss
                                858-799-5555
        Beverly Batchelder
                                858-799-5711


--
Jeffrey L. Nauss, PhD           Phone: (858) 799-5555
Customer Training Programs      Fax: (858) 458-0136
Molecular Simulations Inc.      E-mail: jnauss@msi.com
9685 Scranton Road              http://www.msi.com/about/events/training
San Diego, CA 92121-3752
--=====================_8674649==_.ALT-- From chemistry-request@server.ccl.net Thu Aug 17 15:30:46 2000 Received: from unomail.unomaha.edu (unomail.unomaha.edu [137.48.1.6]) by server.ccl.net (8.8.7/8.8.7) with SMTP id PAA02182 for ; Thu, 17 Aug 2000 15:30:46 -0400 From: Douglas_Stack/CAS/UNO/UNEBR@unomail.unomaha.edu Received: by unomail.unomaha.edu(Lotus SMTP MTA v4.6.4 (830.2 3-23-1999)) id 8625693E.006B2277 ; Thu, 17 Aug 2000 14:30:11 -0500 X-Lotus-FromDomain: UNIVERSITY OF NEBRASKA To: chemistry@ccl.net cc: Richard_Lomneth/CAS/UNO/UNEBR@unomail.unomaha.edu Message-ID: <8625693E.006B21C2.00@unomail.unomaha.edu> Date: Thu, 17 Aug 2000 14:30:07 -0500 Subject: Imagining Software Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline Does anyone know of a software package (Windows based preferably) that can that a graphic file that represents 3-D on a 2-D image (color coded contour for example) and generate a 2-D, graph of that data a certain point. This would involve drawing a line across the picture and the program generating an x vs. y graph for the data points on that line. If I could find a program that could convert a color-coded .tiff into x,y,z coordinates, I could import the data to Excel and accomplish the same thing. What is desired is to generate x vs. y. graphs from a "3-D" picture (represented as a color coded .tiff image) by selecting different segments of the .tiff image. Thanks in advance, Douglas E. Stack Assistant Professor Department of Chemistry University of Nebraska at Omaha Omaha, NE 68182-0109 (402) 554-3647 (402) 554-3888 (fax) destack@unomaha.edu From chemistry-request@server.ccl.net Thu Aug 17 11:53:04 2000 Received: from mjco-s2.ice.mpg.de (mjco-s2.ice.mpg.de [195.37.47.3]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA01366 for ; Thu, 17 Aug 2000 11:53:03 -0400 Received: from ice.mpg.de (unverified [195.37.47.207]) by mjco-s2.ice.mpg.de (EMWAC SMTPRS 0.83) with SMTP id ; Thu, 17 Aug 2000 17:52:12 +0200 Message-ID: <399C09D9.C9D763A6@ice.mpg.de> Date: Thu, 17 Aug 2000 17:50:49 +0200 From: Christoph Steinbeck Reply-To: steinbeck@ice.mpg.de Organization: Max-Planck-Institute of Chemical Ecology X-Mailer: Mozilla 4.72 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: ccl , "CHMINF-L@LISTSERV.INDIANA.EDU" , "jchempaint-dev-list@vanilla.ice.mpg.de" Subject: ANNOUNCEMENT: JChemPaint 0.7 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit It is my pleasure to to announce the release of JChemPaint V. 0.7 JChemPaint is a Java 2 program for drawing 2D chemical structures like those found in most chemistry textbooks. The program is developed as an Open Source Project and released under GNU Lesser General Public License (LGPL). The code should be considered alpha quality, but there are enough features implemented to get an idea about where the program development is heading. JChemPaint is developed by Christop Steinbeck, Egon Willighagen, Stefan Krause and others and hosted by the Chemical Information group (http://www.ice.mpg.de/departments/ChemInf) at the Max Planck Instiutute of Chemical Ecology (http://www.ice.mpg.de). New features in version 0.7: - Carbon NMR chemical shift prediction based on one-sphere HOSE codes. - The license was changed from GPL to LGPL. - It is now possible to save structures as JPEG or PNG images. - New rendering engine, now formally part of JMDraw package. - Rings' double bonds now displayed inside the ring instead of centered around the ring atom coordinates. - New "aromatic" bond type. - Ability to paste structures as SMILES via the clipboard. - Lots of bug fixes. - Lots of new bugs. For those who just want to run the program, I recommend the binary version (http://www.ice.mpg.de/~stein/projects/JChemPaint/JChemPaint-0.7.zip or http://www.ice.mpg.de/~stein/projects/JChemPaint/JChemPaint-0.7.tar.gz). More information as well as a download option can be found on http://www.ice.mpg.de/~stein/projects/JChemPaint/. People a sought to join the development of JChemPaint. JChemPaint is associated with the OpenScience project (www.openscience.org) and the 3D molecular viewer JMol (http://www.openscience.org/jmol/), both initiated by Dan Gezelter at the University of Notre Dame (http://www.nd.edu/~gezelter/) I'd be happy to get some feedback from people who have downloaded the program and got it up and running. Cheers, Chris -- Dr. Christoph Steinbeck (http://www.ice.mpg.de/departments/ChemInf) MPI of Chemical Ecology, Carl-Zeiss-Promenade 10, 07745 Jena, Germany Tel: +49(0)3641 643644 - Fax: +49(0)3641 643665 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. From chemistry-request@server.ccl.net Thu Aug 17 15:06:04 2000 Received: from server.biokemi.su.se (server.biokemi.su.se [130.237.179.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id PAA02101 for ; Thu, 17 Aug 2000 15:06:04 -0400 Received: from mail.biokemi.su.se (unverified [130.237.179.175]) by server.biokemi.su.se (EMWAC SMTPRS 0.83) with SMTP id ; Thu, 17 Aug 2000 21:06:23 +0200 Sender: zhang@ccl.net Message-ID: <399C36E1.6A0C5FEC@mail.biokemi.su.se> Date: Thu, 17 Aug 2000 21:02:57 +0200 From: Xiao-Ping Zhang Reply-To: zhang@biokemi.su.se X-Mailer: Mozilla 4.72 [en] (X11; U; Linux 2.2.14-12 i686) X-Accept-Language: en MIME-Version: 1.0 To: narisara tanvirat , chemistry@ccl.net Subject: Re: CCL:Running Autodock References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, If you open a script with a text editor, you will find the awk or nawk call in the first line after the comment lines. Change nawk with awk. Hope this can help. Good luck! Xiao-Ping narisara tanvirat wrote: > > Dear Xiao-Ping > > Thanks for your respond:) I have couple more questions. I checked my system > and awk program is installed. Does it have to be right version? and what do > you mean by " make sure that the script call the correct awk? How can I > check it? > > Thanks for your time > > Narisara > ________________________________________________________________________ > Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com -- ****************************** Xiao-Ping Zhang Department of Biochemistry Arrhenius Laboratories of Natural Sciences Stockholm Universities 106 91 Stockholm Sweden Phone: 046-08-162472 /162582 Fax: 046-08-153679 e-mail: zhang@biokemi.su.se