From chemistry-request@server.ccl.net Thu Apr 15 08:49:30 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA03033 for ; Thu, 15 Apr 1999 08:49:30 -0400 Received: from sun1000.pwr.wroc.pl (root@sun1000.pwr.wroc.pl [156.17.1.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA20982 Thu, 15 Apr 1999 08:45:47 -0400 (EDT) From: CC99@kchk.ch.pwr.wroc.pl Received: from kchk.ch.pwr.wroc.pl (kchk1.ch.pwr.wroc.pl [156.17.2.125]) by sun1000.pwr.wroc.pl (8.8.7/8.8.5/ts-sun1000.971031+rchk1.20a+bspm1.13) with ESMTP id OAA12731 for ; Thu, 15 Apr 1999 14:44:49 +0200 (MET DST) Received: from KCHK_1/SpoolDir by kchk.ch.pwr.wroc.pl (Mercury 1.31); 15 Apr 99 13:57:02 GMT+1 Received: from SpoolDir by KCHK_1 (Mercury 1.31); 15 Apr 99 13:54:15 GMT+1 To: chemistry@www.ccl.net Date: Thu, 15 Apr 1999 13:54:07 MET1MDT Subject: CC'99 Conf & Workshop on Comp Meth for Large Mol - 2nd Circ Priority: normal X-mailer: Pegasus Mail v3.40 Message-ID: <8135CAA7220@kchk.ch.pwr.wroc.pl> Dear CC'99 pre-registered participants, and those wishing to receive further information about our conference and workshop. Please treat this message as the confirmation of your pre-registration. We enclose herewith the ASCII transcript of the second circullar which will be independently forwarded by conventional mail together with instructions for preparation of abstracts and manuscripts as well as final registration form. Any additional questions and requests should be directed to following e-mail address: cc99@kchk.ch.pwr.wroc.pl Yours sincerely D. Michalska W.A. Sokalski CC'99 Secretary Workshop co-leader SECOND CIRCULAR 5th International Conference COMPUTERS IN CHEMISTRY'99 and Polish-American Workshop "New Trends in Computational Methods for Large Molecular Systems" Szklarska Poreba Srednia, Poland, July 1-6, 1999 ORGANIZED BY: Wroclaw University of Technology, Wroclaw, Poland Wroclaw University, Wroclaw, Poland National Institute of Standards and Technology, Gaithersburg, MD, USA Center for Advanced Research in Biotechnology, Rockville, MD,USA ORGANIZING AND PROGRAM COMMITTEE J.P. Hawranek, D. Michalska - secretary, W.A. Sokalski, W. Wojciechowski - chair ADVISORY BOARD: A. Bartecki, H. Chojnacki, J. Konarski M. Krauss, J.S. Kwiatkowski, Z. Latajka ORGANIZING AND PROGRAM COMMITTEE W. Wojciechowski - CHAIRMAN, D. Michalska - SECRETARY J.P. Hawranek, W.A. Sokalski ADVISORY BOARD A. Bartecki, H. Chojnacki, J. Konarski, M. Krauss, J.S. Kwiatkowski, Z. Latajka WORKSHOP LEADERS M. Krauss, W.A. Sokalski ABOUT THE CC'99 CONFERENCE AND WORKSHOP The meeting is already the 5-th in the series of "Computers in Chemistry" Conferences which started in 1986 as a forum for exchange of ideas on various computer applications in chemistry. Conference sessions will include WORKSHOP "New Trends in Computational Methods for Large Molecular Systems" (supported by Polish-American M. Sklodowska-Curie Foundation) which will focus on the recent rapid developments in computational chemistry, breaking existing barriers in modeling properties of large molecular systems of practical interest in material science, biotechnology and related fields. The program includes invited lectures, oral presentations, poster session and many opportunities for informal discussions. Planned sessions will include: * General Session * Progress in the Computational Methods for Large Molecular Systems * Progress in Density Functional Theory * Protein Structure and Folding * Modeling Enzyme Systems and Reactions * Modeling Nucleic Acid Properties * Modeling Properties of Molecular Materials * Computational Quantum Chemistry PRELIMINARY LIST OF SPEAKERS W. Bartczak (Technical University of Lodz, Poland) H. Boegel (University of Halle, Germany) E. Broclawik (Institute of Catalysis PAN, Krakow, Poland) R.J. Buenker (University of Wuppertal, Germany) J. Cioslowski (Florida State University, Tallahassee, USA) M.J.C. Crabbe (University of Reading, Reading, UK) G. Ferenczy (Technical University of Budapest, Hungary) H. Galina (Rzeszow University of Technology, Poland) C. Ghio (Institute of Quantum Chemistry & Molecular Energetics, Pisa, Italy) A. Godzik (The Burnham Institute, La Jolla, CA, USA) M. Head-Gordon (University of California, Berkeley, CA, USA) T. Head-Gordon (Lawrence Berkeley Laboratory, CA, USA) P. Hobza (J. Heyrovsky Institute Physical Chemistry, Prague, Czech Republic) J. Holbrook (University of Bristol, UK) K. Jug (Hannover University, Germany) S. Iwata (Institute for Molecular Science, Okazaki, Japan) S. Kafafi (University of Maryland, CARB, Rockville, USA) J. Konarski (A. Mickiewicz University, Poznan, Poland) M. Krauss (CARB, Rockville, MD, USA) K. Kuczera (University of Kansas, Lawrence, KS, USA) Z. Latajka (University of Wroc|aw, Poland) W. Lester (University of California, Berkeley, CA, USA) B. Lesyng (Warsaw University, Poland) J. Leszczynski (Jackson State University, MS, USA) K. Morokuma (Emory University, GA, USA) A. Mulholland (Unversity of Bristol, UK) R. Nalewajski (Jagiellonian University, Krakow, Poland) G. Naray-Szabo (Lorand Eotvos University, Budapest, Hungary) M.J. Nowak (Institute of Physics, PAN, Warsaw, Poland) R. Osman (Mt. Sinai School of Medicine, New York, USA) L. Piela (Warsaw University, Warsaw, Poland) S. Roszak (Wroclaw University of Technology, Poland) U. Roethlisberger (ETH Zurich, Switzerland) G. Scuseria (Rice University, Houston, TX, USA) The titles of all lectures will be available in our www site. IMPORTANT DEADLINES Registration fee payment: May 15, 1999 Camera-ready Abstract: May 22, 1999 Manuscripts: July 1, 1999 (on arrival) LOCATION The CC '99 Conference and Workshop will be held from the evening of July 1-st (Thursday) until July 6-th afternoon (Tuesday) in Szklarska Poreba Sirednia, a summer and winter resort located in Sudety mountains, about 150 km south-west from Wroclaw. Participants will be accommodated in Granit (KRUS) Hotel, which is situated in a scenic environment and it is equipped with swimming pool, fitness club, sauna, tennis court and bowling room. The address is: GRANIT (KRUS) HOTEL Kopernika Str. No 14, Szklarska Poreba Srednia, telephone: +48-(75)-717-30-01 FAX: +48-(75)-717-31-15 The CC '99 conference will follow the 8-th International Conference on Electrical and Related Properties of Organic Solids, which will be held in in the same location from June 26 to 30. More information about ERPOS meeting in http://www.pwr.wroc.pl/politechnika/erpos.html PRELIMINARY SCHEDULE Thursday, July 1 Arrival 7 PM Welcome Reception Friday, July 2 9 AM - 1 PM Scientific program 3 PM - 6 PM Plenary oral poster presentations 8 PM - 10 PM Poster session Saturday, July 3 9 AM - 6 PM Scientific Program 7 PM Grill party Sunday, July 4 9 AM - 6 PM Excursion 8 PM Hardware and Software Presentations Monday, July 5 9 AM - 6 PM Scientific Program 8 PM Conference Dinner Tuesday, July 6 9 AM - 1 PM Scientific Program 3 PM Departure TRAVEL Szklarska Poreba Srednia can be reached from Wroclaw (150 km) by a car or train (PKP). The conference site is located about 200 m from the railway station "Szklarska Poreba Srednia". Wroclaw is easy to reach by direct flights from Warsaw, Frankfurt/Main, Copenhagen and Vienna and it has train and bus connections with major European cities. The participants are entitled to discount prices by LOT Polish Airlines from June 16 until July 16, 1999. (see http://www.lot.com.pl or call toll free 800-223-0593 in US). A special bus transportation will be provided from Wroclaw to Szklarska Poreba on July 1 returning on July 6. Please, indicate on the enclosed registration form whether you wish to use these means of transport. Bus will leave from Smoluchowskiego Street, No 23 (the entrance to the A-3 building of Wroclaw University of Technology ) on July 1-st at 3 PM and it will make a stop at the Wroclaw airport at approximately 4 PM. More precise bus schedule will be announced on our www page in June. ABSTRACTS Abstracts of all lectures and posters should be submitted before May 22, 1999, in a camera-ready form, in duplicate. Abstracts will be reproduced as submitted. Instructions: 1 page of the A4 format (21x29.7 cm). Please, leave 4 cm margin on top and at least 2.5 cm margins on the remaining sides. Use font Times New Roman with 12 points and 1.5 line spacing. Type the ABSTRACT TITLE in capitals and center it, leave two empty lines and type the names of the authors (also centered). The name of the presenting author should be underlined. Type (using italic font) the affiliations and full mailing addresses. A sample abstract will be available at our www site. Please, send abstracts by conventional mail and avoid FAX or e-mail. Abstracts should be sent to the following address: Prof. J.P. Hawranek Institute of Chemistry, University of Wroclaw, F. Joliot -Curie 14, 50-383 WROCLAW, POLAND INSTRUCTIONS FOR PRESENTATIONS Overhead and slide projectors will be available for oral presentations. The use of other presentation devices must be consulted with the organizers at least three weeks prior to the conference. Each poster will be provided with a 1.2 x 1.0 meter board. Poster materials should be mounted with tape only. The posters will be displayed during entire conference in the hall adjoining the lecture room. Special session will be arranged prior to the poster session to allow for optional (2-5 min) oral presentation (subject and main results). MANUSCRIPTS All participants are invited to submit manuscripts on the arrival, at the conference registration desk. Manuscripts should be prepared according to the instructions mailed to all registered participants (see also:http://www.elsevier.nl:80/) and will be subject to standard refereeing procedure. All accepted contributions will appear in the special volume of Computers & Chemistry international journal (Pergamon-Elsevier). Proceedings from the previous meetings already appeared as vol. 19(3) in 1995 and 22(1) in 1998. REGISTRATION Final registration should be made on the enclosed application form and must be returned before May 15-th, 1999 (please use air-mail or Fax) to: prof. Danuta Michalska (CC '99) Institute of Inorganic Chemistry, I-5 Wroclaw University of Technology Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland Fax: +48-(71)-328-4330 tel. +48-(71)-320-3759 e-mail: CC99@KCHK.CH.PWR.WROC.PL CONFERENCE FEE The conference fee includes accommodation in Granit (Krus) hotel (double room), all meals and coffee breaks, and all social events including Conference Dinner and excursions. Accommodation is commencing with a get together reception on the evening of July 1-st, and ending with lunch on Tuesday, July 6-th 1999. Active participants: 450 US $ Accompanying persons 200 US $ The payment of the registration fee must be made BEFORE May 15-th, 1999 to: Bank Zachodni S.A. II O/Wroclaw account no. 11201665-3418-131-3000-412791/I-30/W-3 Bank transfers should clearly indicate the name of participant and the conference CC '99/Workshop Account No. 412-791. Number of participants is limited. EXCURSIONS Two optional excursions are planned on July 4 (Sunday) from 9 AM till 6 PM. Please indicate your choice on the enclosed final registration form. - by bus: to the Piast Castle in Ksiaz and Cistercian Monastery in Krzeszow (lunch in Cistercian abbey). - mountain trip: chair lift from Karpacz to Mt Kopa, then on foot to Mt Sniezka (optional), Samotnia (lunch) and Bierutowice (Wang Stave Church). CC'99 & WORKSHOP ON INTERNET Current information will be available on the www pages: http://ciamajda.ch.pwr.wroc.pl/cc99.html together with the up-to-date list of lectures and registered participant names and their e-mail addresses INSTRUCTIONS FOR PREPARATION OF CAMERA - READY ABSTRACTS OF CONTRIBUTIONS TO "COMPUTERS IN CHEMISTRY '99 " J.P. Hawranek* and D. Michalska** *Institute of Chemistry, University of Wroclaw, 50-383 Wroclaw, F. Joliot - Curie 14, Poland **Institute of Inorganic Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland Abstracts (in English) of all lectures and other contribued papers will be printed before the Conference and the Book of Abstracts will be included in the registration kit. Camera - ready abstracts - up to 1 page of the A4 format - should be sent to: Prof. J.P. Hawranek, Institute of Chemistry, University of Wroclaw, 50-383 WROCLAW, ul. F. Joliot - Curie 14, Poland by May 22, 1999. Please observe this deadline, since it will be impossible to include your abstract after this date. The heading of the summary should include the title in capitals, followed by the name and affiliation of the Author as in a typical paper (as shown above). If the paper is contributed by several Authors, the name of the presenting Author should be underlined. Please leave 4 cm margin on the top and 2.5 cm margins on remaining sides. Please type the abstract on white paper using a good quality printer to ensure good contrast, with 1.5 line spacing, using font Times New Roman with 12 points. Figures or tables not incorporated in the text should be fixed with transparent glue (do not use tape). Avoid photographs or color figures. References should be cited in brackets [ 1 ]. The abstracts will be published on the responsibility of the Authors. No revision or editing of the text will be made. Please donot send abstracts by FAX or e-mail. REFERENCES [ 1 ] J. W. Cooley and J. W. Tukey, Math. Comp. 19, 297 ( 1965). FINAL REGISTRATION FORM 5-th Conference "COMPUTERS IN CHEMISTRY" and Polish-American Workshop July 1-6, 1999, Szklarska Poreba, Poland (Please complete in block letters) Last Name:............................ First Name:........................... Title:................................ Mr [ ] Miss/Mrs [ ] Name(s) of accompanying person(s):............................ Address:...................................................... ............................................................... ............................................................... Tel............................... Fax......................... E-mail......................................................... --------------------------------------------------------------- POSTER PRESENTATION Title of poster presentation:.................................. ............................................................... ............................................................... Author(s)...................................................... (underline the presenting author) Preferred form of presentation: Poster only [ ] Additional oral presentation of poster (2-5 min, optional) [ ] --------------------------------------------------------------- PLENARY LECTURE Title of lecture............................................... ............................................................... ............................................................... Author(s)...................................................... (underline the presenting author) (due to time limitations, organizing committee reserves the right to change the oral presentation into poster preceded with short oral presentation) Special equipment required for presentation:.................... ---------------------------------------------------------------- Do you intend to submit manuscript for publication in the special issue of "Computers & Chemistry" Journal? [Yes/No] Approximate number of pages ----------------------------------------------------------------- Planned arrival in Wroclaw: date..... hour...... in Szklarska Poreba: date..... hour...... Planned departure from Szklarska Poreba: date..... hour...... departure from Wroclaw: date..... hour...... Requested bus transportation Wroclaw - Szklarska Poreba : July 1, 3 PM, Smoluchowskiego 23, Wroclaw .......... seats July 1, 4 PM, Wroclaw airport .......... seats Requested bus transportation Szklarska Poreba - Wroclaw July 6, 3 PM - Granit Hotel .......... seats Additional hotel accommodation in Wroclaw (if necessary, at own expense). Please specify dates:.......................................... Room reservation in Granit Hotel: single [ ] double [ ] triple [ ] quadruple [ ] room preferentially with.......................... (due to very limited number of available single rooms, most of participants will be accommodated in double rooms, e-mail addresses of the remaining participants will be available on our www page) Two optional excursions are planned on July 4-th (Sunday) from 9 AM till 6 PM, please indicate your choice: [ ] Piast Castle in Ksiaz and the Cistercian Monastery in Krzeszow with lunch in Cistercian abbey [ ] mountain trip: chair lift from Karpacz to Mt Kopa, then on foot to Mt Sniezka (optional), Samotnia (lunch), Bierutowice (Wang Stave Church) [ ] individual plans, lunch in Granit Hotel Registration fee:.......US $ has been transferred on............. date Signature:.................. Date:................... Please, send this by air-mail or Fax or e-mail before May 15-th, 1999 to: Prof. D. Michalska Institute of Inorganic Chemistry I-5 Wroclaw University of Technology Wyb. Wyspianskiego 27, 50-370 WROCLAW, POLAND FAX +48-71-328-4330, tel. +48-71-320-3759 e-mail: cc99@kchk.ch.pwr.wroc.pl From chemistry-request@server.ccl.net Thu Apr 15 14:09:04 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA06333 for ; Thu, 15 Apr 1999 14:09:04 -0400 Received: from toucan.phy.bris.ac.uk (toucan.phy.bris.ac.uk [137.222.30.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA23318 Thu, 15 Apr 1999 14:05:55 -0400 (EDT) Received: from localhost (guido@localhost) by toucan.phy.bris.ac.uk (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id TAA01698 for ; Thu, 15 Apr 1999 19:05:48 +0100 (BDT) Date: Thu, 15 Apr 1999 19:05:48 +0100 From: Guido Germano Sender: guido@toucan.phy.bris.ac.uk To: CHEMISTRY@www.ccl.net Subject: Re: CCL:Unix program to plot energy maps In-Reply-To: Message-ID: Organization: Physics Department University of Bristol MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The problem with contour plots made with Gnuplot is that it doesn't label the isolines. So far I found only commercial programs able to do this under Unix (e.g. IDL, PV-WAVE, etc.). Regards Guido Germano Theoretical Physics, University of Bristol, England http://www.phy.bris.ac.uk/staff/germano_g.html On Mon, 12 Apr 1999, Lev Gorenstein wrote: > On Mon, 12 Apr 1999, Luigi Cavallo wrote: > > > I would like suggestions on programs that are able to plot iso-contours of > > Z=Z(X,Y) like, for example, the energy vs. torsional angles in a > > Ramachandran plot. > > > > Please, no W95 programs. I need to run it on unix (linux) platforms. > > There is a very nice and very powerfull program gnuplot > (http://www.cs.dartmouth.edu/gnuplot_info.html). > > Another program that I use is PlotMTV (downloadable, for example, > from http://aixpdslib.seas.ucla.edu/plot-tools/plotmtv4.html). > It's less powerful, but works pretty nice. From chemistry-request@server.ccl.net Fri Apr 16 00:09:28 1999 Received: from omega.chem.yale.edu (omega.chem.yale.edu [130.132.25.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA21258 for ; Fri, 16 Apr 1999 00:09:27 -0400 Received: from server.ccl.net (guest@localhost) by omega.chem.yale.edu (8.9.1/8.9.1) with UUCP id AAA20496 for chemistry@ccl.net; Fri, 16 Apr 1999 00:06:19 -0400 (EDT) Date: Fri, 16 Apr 1999 00:06:19 -0400 (EDT) From: owner-chemistry@ccl.net Message-Id: <199904160406.AAA20496@omega.chem.yale.edu> X-Authentication-Warning: omega.chem.yale.edu: guest set sender to server.ccl.net!owner-chemistry using -f ***** UNDELIVERABLE MAIL sent to nora, being returned by omega!nora ***** mail: Error # 8 'Invalid recipient' encountered on system omega Received: from server.ccl.net (IDENT:mail@server.ccl.net [192.153.40.39]) by omega.chem.yale.edu (8.9.1/8.9.1) with ESMTP id AAA20489 for ; Fri, 16 Apr 1999 00:06:18 -0400 (EDT) Received: (from mail@localhost) by server.ccl.net (8.8.7/8.8.7) id XAA21028; Thu, 15 Apr 1999 23:56:31 -0400 Received: from relay2.scripps.edu (relay2.scripps.edu [137.131.200.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA13429 for ; Thu, 15 Apr 1999 18:43:46 -0400 Received: from redox.scripps.edu (redox.scripps.edu [137.131.240.50]) by relay2.scripps.edu (8.9.3/TSRI-3.0.2r) with ESMTP id PAA07376 for ; Thu, 15 Apr 1999 15:40:38 -0700 (PDT) Received: from localhost by redox.scripps.edu (8.9.1/TSRI-2.8) with SMTP id PAA16644 for ; Thu, 15 Apr 1999 15:40:37 -0700 (PDT) Date: Thu, 15 Apr 1999 15:40:36 -0700 (PDT) From: "Jesus M. Castagnetto" X-Original-Sender: jesusmc@scripps.edu To: chemistry@ccl.net Subject: CCL:CCL:your mail In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sender: "Computational Chemistry List" Errors-To: chemistry-request@ccl.net Reply-To: chemistry@ccl.net Precedence: bulk On Thu, 15 Apr 1999, Jan Labanowski wrote: [snip] > http://server.ccl.net/chemistry/ > > > Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 > Ohio Supercomputer Center | Internet: jkl@ccl.net > 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html > Columbus, OH 43212-1163 | This web site is broken. Searches cannot be made (for example the text/keyword search asks for user authentication ????), and none of the links to messages on upcoming conferences works AFAICT. -- Jesus M. Castagnetto - "Ken Zen Ichi-nyo" Program Project: http://www.scripps.edu/research/metallo/ Metalloprotein DB: http://metallo.scripps.edu/ Pilot Stuff: http://www.geocities.com/ResearchTriangle/Lab/1059/ From chemistry-request@server.ccl.net Fri Apr 16 00:39:53 1999 Received: from syr.edu (syr.edu [128.230.1.49]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA21569 for ; Fri, 16 Apr 1999 00:39:53 -0400 Received: from [128.230.187.108] (jello.cat.syr.edu [128.230.187.108]) by syr.edu (8.8.8/8.8.8) with ESMTP id AAA06355 for ; Fri, 16 Apr 1999 00:31:05 -0400 (EDT) Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="============_-1287884541==_ma============" X-Sender: desingh@mailbox.syr.edu Message-Id: Date: Fri, 16 Apr 1999 00:45:47 -0400 To: Computational Chemistry List From: Deepak Singh --============_-1287884541==_ma============ Content-Type: text/plain; charset="us-ascii" Hi folks, I have been trying to convert a ci program (written in LS FORTRAN) from a mac version to a windows version (a win32 application using Digital Visual Fortran). Compilation is OK, but when I try and build the executable, I get the following error. I do not know much about windows and am relatively new to programming. Is there anyone here who knows what these errors mean. -------------- Linking... libcd.lib(wincrt0.obj) : error LNK2001: unresolved external symbol _WinMain@16 Debug/ci_34_ftran.exe : fatal error LNK1120: 1 unresolved externals Error executing link.exe. Creating browse info file... ci_34_ftran.exe - 2 error(s), 0 warning(s) ---------------- Regards Deepak. ********************************************************************** Deepak Singh Email: desingh@syr.edu Graduate Fellow URL: http://web.syr.edu/~desingh Department of Chemistry and Biochemistry, Tel: (315) 443 1739 -- work Syracuse University (315) 472 9659 -- home 1-014 Scitech Syracuse NY 13244 Fax: (315) 443 4070 "Violence is the last resort of the incompetent". -- Salvor Hardin ********************************************************************** --============_-1287884541==_ma============ Content-Type: text/html; charset="us-ascii"
Hi folks,

I have been trying to convert a ci program (written in LS FORTRAN) from a mac version to a windows version (a win32 application using Digital Visual Fortran).  Compilation is OK, but when I try and build the executable, I get the following error.  I do not know much about windows and am relatively new to programming.  Is there anyone here who knows what these errors mean.


--------------
Linking...
libcd.lib(wincrt0.obj) : error LNK2001: unresolved external symbol _WinMain@16
Debug/ci_34_ftran.exe : fatal error LNK1120: 1 unresolved externals
Error executing link.exe.
Creating browse info file...

ci_34_ftran.exe - 2 error(s), 0 warning(s)
----------------




Regards


Deepak.


**********************************************************************
Deepak Singh                              Email: desingh@syr.edu
Graduate Fellow                           URL: http://web.syr.edu/~desingh
Department of Chemistry and Biochemistry,       Tel: (315) 443 1739 -- work
Syracuse University                         (315) 472 9659 -- home
1-014 Scitech Syracuse NY 13244            Fax: (315) 443 4070
                    
"Violence is the last resort of the incompetent". -- Salvor Hardin
**********************************************************************
--============_-1287884541==_ma============-- From chemistry-request@server.ccl.net Fri Apr 16 13:14:37 1999 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA00172 for ; Fri, 16 Apr 1999 13:14:35 -0400 Received: from pc15105 (pc15105.Chemie.Uni-Marburg.DE [137.248.151.180]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with SMTP id NAA08006; Fri, 16 Apr 1999 13:36:31 +0200 (MEST) From: "Stefan Fau" To: Cc: Subject: RE: G94 and G98 Date: Fri, 16 Apr 1999 13:39:42 +0200 Message-ID: <001301be87fd$d1ed5460$b497f889@pc15105.chemie.uni-marburg.de> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 In-Reply-To: <3716B65C.1A6A3978@DKFZ-Heidelberg.de> X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Importance: Normal Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id NAA00174 Dear Emad, G94 and G98 DFT differ in at least two points. 1) The default weighing scheme for the numerical integration is now Stratmann/Scuseria. It was different in G94 (the Becke scheme ?). 2) The SCF cycles are now started with a superposition of states instead of the pure guess. This _might_ lead to differences, but does not seem to be the case in your calcs. Stefan ______________________________________________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universität Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On > Behalf Of Emadeddin Tajkhorshid > Sent: Friday, April 16, 1999 6:03 AM > To: ccl CCL > Subject: CCL:G94 and G98 > > > Dear CCL > > I have experienced something using geometry optimization in G94 and G98 > that I would like to check with you. I started from a G94-optimized set > of coordinates for glycine. Using a DFT method (B3LYP/6-31G**), on the > same platform (IBM/SP2) I started the same job in G94 and G98. These two > jobs, while having the same optimization criteria (Default values) and > the same starting geometries (and I suppose the same initial guess?) > give different results. In one case the geometry is optimized and in the > other case, the job does not meet the 'Maximum displacement' and 'RMS > displacement' criteria after the first cycle. Examination of the energy > also shows that we have different values after the first SCF. > > Although the differences in this case are not very large, I would like > to know why they happen. If I am not mistaken there are some > modifications with respect to the optimizer in G98, but I think in the > case of this example, the difference is happening at the level of > wavefunction. > > Did anybody else experience such differences at the wavefunction or > geometry level? If so, how large are they? > > > **********************G94 job************************************* > First SCF: > > SCF Done: E(RB+HF-LYP) = -284.437033067 A.U. after 15 cycles > Convg = .4529D-08 -V/T = 2.0089 > S**2 = .0000 > KE= 2.819396660737D+02 PE=-1.026794554909D+03 EE= 2.802029338205D+02 > > ::::: > Item Value Threshold Converged? > Maximum Force .000028 .000450 YES > RMS Force .000009 .000300 YES > Maximum Displacement .000293 .001800 YES > RMS Displacement .000108 .001200 YES > Predicted change in Energy=-1.479922D-08 > ****************************************************************** > > **********************G98 job************************************* > First SCF: > > SCF Done: E(RB+HF-LYP) = -284.437035418 A.U. after 15 cycles > Convg = .4595D-08 -V/T = 2.0089 > S**2 = .0000 > KE= 2.819396670445D+02 PE=-1.026794557138D+03 EE= 2.802029327275D+02 > > :::: > Maximum Force .000028 .000450 YES > RMS Force .000012 .000300 YES > Maximum Displacement .004390 .001800 NO > RMS Displacement .001377 .001200 NO > Predicted change in Energy=-7.549560D-08 > ****************************************************************** > > -- > Emad > ********************************************************************* > E. Tajkhorshid, Ph.D. > German Cancer Research Center; DKFZ Tel: +49 6221 42 2340 > Dept. Molecular Biophysics (H0200) FAX: +49 6221 42 2333 > P.O.Box 101949 http://genome.dkfz-heidelberg.de/users/emad > 69009 Heidelberg, Germany Email: E.Tajkhorshid@DKFZ-Heidelberg.de > ********************************************************************* > * "Science is talking to each other" * > ********************************************************************* > -= 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 > > From chemistry-request@server.ccl.net Fri Apr 16 14:43:53 1999 Received: from relay4.UU.NET (relay4.UU.NET [192.48.96.14]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA01904 for ; Fri, 16 Apr 1999 14:43:52 -0400 Received: from uucp2.uu.net by relay4.UU.NET with SMTP (peer crosschecked as: uucp2.uu.net [192.48.96.82]) id QQglez27885 for ; Fri, 16 Apr 1999 11:27:23 -0400 (EDT) Message-Id: Received: from m10.UUCP by uucp2.uu.net with UUCP/RMAIL ; Fri, 16 Apr 1999 11:27:44 -0400 Received: by m10.lorentzian.com; Fri, 16 Apr 1999 11:13:18 -0400 Received: by mousse.gaussian.com; Fri, 16 Apr 1999 11:07:13 -0400 From: gaussian.com!fox@lorentzian.com (Doug Fox) Subject: Re: CCL:G94 and G98 To: uunet!ccl.net!chemistry%lorentzian.com@uunet.uu.net Date: Fri, 16 Apr 1999 11:07:13 -0400 (EDT) In-Reply-To: <3716B65C.1A6A3978@DKFZ-Heidelberg.de> from "Emadeddin Tajkhorshid" at Apr 15, 99 09:02:36 pm X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Emad, There is a minor difference in energies, most likely due to the change in default numerical integration, G94 used Becke while G98 uses Strattman/Scuseria points and weights. The minor energy difference is consistent with this. Also the gradient summaries are identical which is consistent with having the wavefunction the same. The obvious difference is in the predicted displacment. G94 and G98 use different sets of redundant internals and start from an empirical valence hamiltonian. The variations here are likely what is causing the difference. I suspect that if you used Opt=CalcFC you would have much closer displacement predictions. > Dear CCL > > I have experienced something using geometry optimization in G94 and G98 > that I would like to check with you. I started from a G94-optimized set > of coordinates for glycine. Using a DFT method (B3LYP/6-31G**), on the > same platform (IBM/SP2) I started the same job in G94 and G98. These two > jobs, while having the same optimization criteria (Default values) and > the same starting geometries (and I suppose the same initial guess?) > give different results. In one case the geometry is optimized and in the > other case, the job does not meet the 'Maximum displacement' and 'RMS > displacement' criteria after the first cycle. Examination of the energy > also shows that we have different values after the first SCF. > > Although the differences in this case are not very large, I would like > to know why they happen. If I am not mistaken there are some > modifications with respect to the optimizer in G98, but I think in the > case of this example, the difference is happening at the level of > wavefunction. > > Did anybody else experience such differences at the wavefunction or > geometry level? If so, how large are they? > > > **********************G94 job************************************* > First SCF: > > SCF Done: E(RB+HF-LYP) = -284.437033067 A.U. after 15 cycles > Convg = .4529D-08 -V/T = 2.0089 > S**2 = .0000 > KE= 2.819396660737D+02 PE=-1.026794554909D+03 EE= 2.802029338205D+02 > > ::::: > Item Value Threshold Converged? > Maximum Force .000028 .000450 YES > RMS Force .000009 .000300 YES > Maximum Displacement .000293 .001800 YES > RMS Displacement .000108 .001200 YES > Predicted change in Energy=-1.479922D-08 > ****************************************************************** > > **********************G98 job************************************* > First SCF: > > SCF Done: E(RB+HF-LYP) = -284.437035418 A.U. after 15 cycles > Convg = .4595D-08 -V/T = 2.0089 > S**2 = .0000 > KE= 2.819396670445D+02 PE=-1.026794557138D+03 EE= 2.802029327275D+02 > > :::: > Maximum Force .000028 .000450 YES > RMS Force .000012 .000300 YES > Maximum Displacement .004390 .001800 NO > RMS Displacement .001377 .001200 NO > Predicted change in Energy=-7.549560D-08 > ****************************************************************** > > -- > Emad > ********************************************************************* > E. Tajkhorshid, Ph.D. > German Cancer Research Center; DKFZ Tel: +49 6221 42 2340 > Dept. Molecular Biophysics (H0200) FAX: +49 6221 42 2333 > P.O.Box 101949 http://genome.dkfz-heidelberg.de/users/emad > 69009 Heidelberg, Germany Email: E.Tajkhorshid@DKFZ-Heidelberg.de > ********************************************************************* > * "Science is talking to each other" * > ********************************************************************* > -= 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 > > -- Douglas J. Fox Director of Technical Support help@gaussian.com From chemistry-request@www.ccl.net Wed Apr 14 07:43:37 1999 Received: from coltrane.dichi.unina.it (cavallo@coltrane.dichi.unina.it [192.135.165.154]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA00214 Wed, 14 Apr 1999 07:43:33 -0400 (EDT) Received: from localhost (cavallo@localhost) by coltrane.dichi.unina.it (8.8.7/8.8.7) with ESMTP id NAA06824 for ; Wed, 14 Apr 1999 13:44:54 GMT X-Authentication-Warning: coltrane.dichi.unina.it: cavallo owned process doing -bs Date: Wed, 14 Apr 1999 13:44:53 +0000 (GMT) From: Luigi Cavallo X-Sender: cavallo@coltrane.dichi.unina.it To: CHEMISTRY@www.ccl.net Subject: Summary: Unix programs to plot energy maps In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Well, the winner is gnuplot. Defenitely. After a couple of hours and some example scripts from some of you (thanx) I've been able to do exactly what I wanted. Neat! Thanks to all of you out there. Below, the required summary. Luigi ---------------------------------------------------------------------------------- GNUPLOT http://www.cs.dartmouth.edu/gnuplot_info.html Graphic front end extensions to gnuplot xgfe http://www.bl.physik.tu-muenchen.de/rechner/grafik/xgfe/xgfe.html) kgnuplot Under KDE (http://www.kde.org) kdenonbeta packages kgplot Under KDE, http://www.ph.utexas.edu/~lai/kgplot/kgplot.html Nice tutorials, not only gnuplot but PlotMTV and Xmgr as well. http://nacphy.physics.orst.edu/DATAVIS/ ---------------------------------------------------------------------------------- Other programs + some comments (not mine) PlotMTV http://aixpdslib.seas.ucla.edu/plot-tools/plotmtv4.html). It's less powerful than gnuplot, but works pretty nice. contour3D ftp://ftp.univie.ac.at/systems/hpux/hpux/Maths/Misc/contour3D-3.0 Although in that address there are binaries only for HP-UX, the source code should be compiled on any Unix platform running X-Windows. INTERCHEM http://interchem.chem.strath.ac.uk/inter/interprobe.html has the sort of facilities you require. In connection with displaying protein structures, it will show the distribution of torsion angles, phi and psi as a scatter plot of Ramachandran type. The INTERCHEM package runs exclusively on SGI platforms, but is supplied with full source code, and should therefore be capable of being ported to other UNIX platforms. The academic price for the package is 500 GBpounds or 750 Euros. OCTAVE http://www.che.wisc.edu/octave It is a free Matlab-clone, so it is a programming language that is useful to do things in a "quick and dirty" way. It uses gnuplot as the main plotting engine, but people have written all sorts of drivers to other graphics formats, e.g. VRML. VU http://www.cerca.umontreal.ca/vu/ IBM-DX http://www.almaden.ibm.com/dx/ DX runs on 7 major UNIX platforms and on Intel-based PCs (Windows NT and Windows 95) and is designed to take full advantage of multi-processor systems from IBM, SGI and Sun. A fully-functional trial version with a free enabling key is available. DYANA http://www.mol.biol.ethz.ch/wuthrich/software/ Uses pdb files as input ----------------------------------------------------------------------------------- Some other stuff, no comments. PV-Wave AVS MATHEMATICA http://www.gnu.org/software/plotutils/plotutils.html http://www-rocq.inria.fr/scilab http://xfiles.llnl.gov/PyGraphics http://root.cern.ch http://plasma-gate.weizmann.ac.il/Xmgr ----------------------------------------------------------------------------------- From chemistry-request@www.ccl.net Wed Apr 14 18:33:20 1999 Received: from schrodinger.com (root@thermidore.schrodinger.com [192.156.98.99]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA16817 Wed, 14 Apr 1999 18:33:19 -0400 (EDT) Received: from sally.schrodinger.com (sally.schrodinger.com [206.231.140.227]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id PAA31719 for ; Wed, 14 Apr 1999 15:36:19 -0700 Received: from localhost (shenkin@localhost) by sally.schrodinger.com (8.8.5/8.8.5) with ESMTP id SAA21393 for ; Wed, 14 Apr 1999 18:36:14 -0400 X-Authentication-Warning: sally.schrodinger.com: shenkin owned process doing -bs Date: Wed, 14 Apr 1999 18:36:14 -0400 (EDT) From: Peter Shenkin To: CHEMISTRY@www.ccl.net Subject: Re: CCL:Benchmarks In-Reply-To: <199904142015.QAA15699@www.ccl.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Alhough I am associated with Schrodinger, Inc., let me address the general issues that David Feller raised. It has been said that "There are lies, damn lies, and statistics." The series has been said to descend through "benchmarks and salesmen's claims." (Sorry, Bill G. :-) ) On the one hand, it is true that the best benchmark is the kind of job you need to run most of the time. However, even highly specific benchmarks are hard to run in the current environment, because, as Dave said: On Tue, 13 Apr 1999 d3e102@emsl.pnl.gov wrote: > ... not everyone is as happy as Schrodinger, Inc. > to have their software compared with the competition. I take this as a compliment :-), but I do agree with Dave that different codes have different strengths and weaknesses. Codes which might not do as well as we in some things will probably do better in others (not necessarily speed; maybe variety of methods or something else). Would it not help the entire industry if we were all more candid about allowing our weak, as well as our strong points to be known? For one thing, it would help a vendor to have its weaknesses pointed out; that's what they need to address. And each vendor can probably point to things that they do much better than others -- i.e., to weak points in other vendors' codes, which they in turn would do well to address. The net effect of greater openness would be better code from everybody; and better science, and better computational chemistry. Regarding general benchmarks, I think they should be made available for us to argue and fight over. Let each vendor propose benchmarks that show off its code to best advantage. Let everyone else howl at the unfairness of the comparison made by the comptetition. Let the users try their own problems with several codes and tell us what they find, and let all the vendors howl and yell at them. And let PNNL try to develop and report a fair general benchmark so that users and vendors can all howl and yell at them. :-) New processors are always accompanied by Specmarks, and whenever a new Specmark is announced everyone points out that most codes will not exhibit the same relative performance on two platforms that the Specmark ratio indicates. True, certainly; but nobody denies that the steady increase in Specmark values over the years does indicate a steady increase in the speed of processors. Thus, general benchmarks sometimes justify general conclusions; specific conclusions require specific benchmarks. People make purchasing decisions based on some criteria, all of them imperfect, and there is no reason that benchmarks -- general as well as specific -- should not be among them. -P. -- ********* Peter S. Shenkin; Schrodinger, Inc.; (201)433-2014 x111 ********* *********** shenkin@schrodinger.com; http://www.schrodinger.com *********** From chemistry-request@www.ccl.net Fri Apr 16 15:57:10 1999 Received: from hermes.bmc.uu.se (hermes.bmc.uu.se [130.238.39.159]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA14507 Fri, 16 Apr 1999 15:57:09 -0400 (EDT) Received: from alpha2.bmc.uu.se ([130.238.37.65]) by hermes.bmc.uu.se (post.office MTA v2.0 0813 ID# 0-17733) with SMTP id AAA29649; Fri, 16 Apr 1999 21:51:34 +0200 Received: from werkman.bmc.uu.se by alpha2.bmc.uu.se; (5.65v3.2/1.1.8.2/30Jan97-1111AM) id AA06851; Fri, 16 Apr 1999 21:57:15 +0200 Date: Fri, 16 Apr 1999 21:55:39 +0200 (MEST) From: David van der Spoel X-Sender: spoel@werkman.bmc.uu.se To: chemistry@ccl.net Cc: kaynjay@igalaxy.net, CCL Subject: Re: CCL:CCL:AutoDock and Linux (pentium) compilation? In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 16 Apr 1999, Alain Borel wrote: >> I am struggling to compile AutoDock 3.0 under Linux on our PC's and am >> getting errors about which I have no clue. I was wondering whether anyone >> has successfully compiled this on a similar system, what was used for the >> compiler options, and whether any system stuff should be installed beyond >> the normal compiler package? >> >> I am running Debian 2.1 with the 2.0.36 kernel and current ecgs C++ ^^^^^^^^ Try again with gcc 2.7.2.3 before doing anything else. Groeten, David. ________________________________________________________________________ Dr. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@server.ccl.net Sun Apr 18 00:58:47 1999 Received: from morass.utmb.edu (morass.utmb.edu [129.109.73.39]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA21114 for ; Sun, 18 Apr 1999 00:58:46 -0400 Received: from nmr.utmb.edu ([129.109.231.178]) by morass.utmb.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id XAA08309; Sat, 17 Apr 1999 23:56:23 -0500 (CDT) Message-ID: <371966A8.FFDEC6D9@nmr.utmb.edu> Date: Sat, 17 Apr 1999 23:59:30 -0500 From: "Bruce A. Luxon" Reply-To: bruce@nmr.utmb.edu Organization: Sealy Center for Structural Biology X-Mailer: Mozilla 4.06 (Macintosh; I; PPC) MIME-Version: 1.0 To: Guido Germano , CHEMISTRY@ccl.net Subject: Re: CCL:CCL:Unix program to plot energy maps References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Lev Gorenstein is correct - for free software use gnuplot. Use gnuplot to Adobe Illustrator like everbody else - it works extremely well and you have complete artistic control. This can produce first quality plots for publication if you are willing to spend the time to learn Illustrator. Bruce Guido Germano wrote: > > The problem with contour plots made with Gnuplot is that it doesn't > label the isolines. So far I found only commercial programs able to do > this under Unix (e.g. IDL, PV-WAVE, etc.). > > Regards > > Guido Germano > > Theoretical Physics, University of Bristol, England > http://www.phy.bris.ac.uk/staff/germano_g.html > > On Mon, 12 Apr 1999, Lev Gorenstein wrote: > > > On Mon, 12 Apr 1999, Luigi Cavallo wrote: > > > > > I would like suggestions on programs that are able to plot iso-contours of > > > Z=Z(X,Y) like, for example, the energy vs. torsional angles in a > > > Ramachandran plot. > > > > > > Please, no W95 programs. I need to run it on unix (linux) platforms. > > > > There is a very nice and very powerfull program gnuplot > > (http://www.cs.dartmouth.edu/gnuplot_info.html). > > > > Another program that I use is PlotMTV (downloadable, for example, > > from http://aixpdslib.seas.ucla.edu/plot-tools/plotmtv4.html). > > It's less powerful, but works pretty nice. > > -= 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 -- Bruce A. Luxon, Ph.D. Associate Professor Sealy Center for Structural Biology Dept. of Human Biological Chemistry & Genetics University of Texas Medical Branch Galveston, TX 77555-1157 (409)747-6802; Fax (409)747-6850 http://www.hbcg.utmb.edu/ mailto:bruce@nmr.utmb.edu http://www.nmr.utmb.edu/ From chemistry-request@server.ccl.net Sun Apr 18 04:31:42 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA24474; Sun, 18 Apr 1999 04:31:42 -0400 Received: from qclgw.qcl.t.u-tokyo.ac.jp (qclgw.qcl.t.u-tokyo.ac.jp [133.11.70.190]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA01206 Sun, 18 Apr 1999 04:28:01 -0400 (EDT) Received: from ashura.qcl01.qcl.t.u-tokyo.ac.jp (ashura.qcl01.qcl.t.u-tokyo.ac.jp [192.168.1.1]) by qclgw.qcl.t.u-tokyo.ac.jp (8.8.7/3.7W/MGATE-19990324) with ESMTP id RAA06931 for ; Sun, 18 Apr 1999 17:28:00 +0900 Received: from localhost (localhost [127.0.0.1]) by ashura.qcl01.qcl.t.u-tokyo.ac.jp (8.9.3/3.7W/MHOST-19990324) with ESMTP id RAA18624 for ; Sun, 18 Apr 1999 17:28:00 +0900 Message-Id: <199904180828.RAA18624@ashura.qcl01.qcl.t.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: screened (Yukawa type) Coulomb potential Date: Sun, 18 Apr 1999 17:27:59 +0900 From: AKINAGA Yoshinobu Dear all, I'm formulating the SCF using screened Coulomb potential (Yukawa potential). In calculating matrix elements, I must evaluate the integral such as: int[0-1] t^{2m}*exp(-A*t^{2}-B*t^{-2}) dt (A,B are given constants) in which only difference between usual Coulomb potential case is the factor exp(-B*t^{-2}) (and that the constant A may be complex, because I use gaussian and plane-wave as basis sets). This factor is due to using screened Coulomb potential (Yukawa potential) exp(-lambda * r)/r instead of 1/r (lambda is screening constant). It looks like to be calculated by N-point quadrature, but I don't know the abscissas and weight factors for weight function exp(A*t^{2}-B*t^{-2}) with interval [0,1]. Do I have to generate them myself, by the method in , for example, "Numerical Recipes in Fortran", or can I find them in some early works or references ? Any references are wellcome. Thanks in advance, Yosinobu =============================================================== Akinaga Yoshinobu Department of Applied Chemistry, Graduate School of Engineering, University of Tokyo, Tokyo 113-8656, Japan tel : 03-3812-2111(7252), E-mail : akinaga@qcl.t.u-tokyo.ac.jp =============================================================== From chemistry-request@server.ccl.net Sun Apr 18 17:05:36 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA00462; Sun, 18 Apr 1999 17:05:36 -0400 Received: from deimos.cber.nih.gov (deimos.cber.nih.gov [128.231.52.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA01840 Sun, 18 Apr 1999 12:12:56 -0400 (EDT) Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA183871936; Sun, 18 Apr 1999 12:12:16 -0400 Date: Sun, 18 Apr 1999 12:12:16 -0400 (EDT) From: Rick Venable To: Guido Germano Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:CCL:Unix program to plot energy maps In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Tim Pearson's PGPLOT library is a set of Fortran and C callable routines that are widely used in the astronomy community, and which has contour labeling capability. There are a number of programs which implement CLI and GUI interfaces to the library, as well as APIs for Octave, PERL, Python, TCL, and Yorick. For details, see http://astro.caltech.edu/~tjp/pgplot/ I compiled the library easily under HP-UX, and there are also Linux binary distribution packages for e.g. Debian and Redhat. CLI == command line interface GUI == graphical user interface API == application program interface > > On Mon, 12 Apr 1999, Luigi Cavallo wrote: > > > I would like suggestions on programs that are able to plot iso-contours > > > of Z=Z(X,Y) like, for example, the energy vs. torsional angles in a > > > Ramachandran plot. > On Mon, 12 Apr 1999, Lev Gorenstein wrote: > > There is a very nice and very powerfull program gnuplot > > (http://www.cs.dartmouth.edu/gnuplot_info.html). On Thu, 15 Apr 1999, Guido Germano wrote: > The problem with contour plots made with Gnuplot is that it doesn't > label the isolines. So far I found only commercial programs able to do > this under Unix (e.g. IDL, PV-WAVE, etc.). -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or rvenable@deimos.cber.nih.gov | \ / |=| position of the FDA; for that, http://www.erols.com/rvenable \/ |=| see http://www.fda.gov ) From chemistry-request@server.ccl.net Sun Apr 18 17:39:42 1999 Received: from mail.rwth-aachen.de (mail.RWTH-Aachen.DE [137.226.144.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA01024 for ; Sun, 18 Apr 1999 17:39:41 -0400 Received: from zosia (zosia.dorf.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-12 #30440) with SMTP id <01JA7197AZ3A0003UR@mail.rwth-aachen.de> for chemistry@ccl.net; Sun, 18 Apr 1999 22:41:41 +0200 Date: Sun, 18 Apr 1999 22:41:16 +0200 From: Krzysztof Radacki Subject: Re: CCL:PGI Users Guide In-reply-to: X-Sender: kradacki@mail.rwth-aachen.de To: chemistry@ccl.net Message-id: <3.0.6.32.19990418224116.007e4b30@mail.rwth-aachen.de> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Content-type: text/plain; charset="us-ascii" At 06:03 PM 4/15/99 +0200, you wrote: >Dear all, > maybe my last mail was a little misleading. What I am really interested >in is the complete document in one file. The one on the net is torn into >hundreds of pieces and it would mean a lot of work to download them one >after the other and keep them in order. > >Thanks to everybody, > Alexander > If the only one problem is "download them one after the other" why you didn't use wget? regards Krzys Radacki _________________________---------------------------------------------------- ------------------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ---------------------------------------------------------------------------- - From chemistry-request@server.ccl.net Sun Apr 18 23:28:09 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA03331; Sun, 18 Apr 1999 23:28:09 -0400 Received: from tachyon.gw.ansto.gov.au (firewall-user@anstogw.gw.ansto.gov.au [137.157.8.253]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA03195 Sun, 18 Apr 1999 23:25:03 -0400 (EDT) Received: by tachyon.gw.ansto.gov.au; id NAA13863; Mon, 19 Apr 1999 13:25:01 +1000 (EST) Received: from hadron.ansto.gov.au(137.157.13.219) by tachyon.gw.ansto.gov.au via smap (3.2) id xma013704; Mon, 19 Apr 99 13:24:47 +1000 Received: from b34_env_khz.ansto.gov.au (sn80-5.dhcp.ansto.gov.au [137.157.82.5]) by hadron.ansto.gov.au (8.9.3/8.9.3) with SMTP id NAA15777 for ; Mon, 19 Apr 1999 13:24:46 +1000 (EST) Message-Id: <2.2.32.19990419032447.0069c2d8@pop.ansto.gov.au> X-Sender: khz@pop.ansto.gov.au X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 19 Apr 1999 13:24:47 +1000 To: chemistry@www.ccl.net From: Kate Harle Subject: searching for email Hi I am searching for the email address of Jeff Hey, who did his undergrad and PhD in chemistry at Monash University, Australia. I noticed that a Jeff Hey sent a message to this address in January (found this reference on the web) and was wondering if it was the same Jeff. If so, could he please contact me on my email address below. thankyou Kate Kate Harle Environment Division (Bld 34) ANSTO PMB 1 Menai, NSW 2234 Australia Ph. 61-2-9717-3880 FAX 61-2-9717-9270 http://home.ansto.gov.au/