From ccl@www.ccl.net Mon May 26 03:44:46 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id DAA02298; Mon, 26 May 1997 03:19:43 -0400 (EDT) Received: from voxopm.minedu.fi for laaksone@csc.fi by bedrock.ccl.net (8.8.3/950822.1) id DAA22633; Mon, 26 May 1997 03:19:40 -0400 (EDT) Received: from laaksonen.csc.fi (laaksonen.csc.fi [193.166.1.75]) by voxopm.minedu.fi (8.8.5/8.8.5/CSC/SGI-2.59) with SMTP id KAA02456 for ; Mon, 26 May 1997 10:19:36 +0300 (EET DST) Date: Mon, 26 May 1997 10:19:30 +0300 (GFT Daylight Time) From: Leif Laaksonen To: chemistry@ccl.net Subject: gOpenMol for Win 95/NT is now available Message-ID: X-X-Sender: laaksone@voxopm.csc.fi MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Scarecrow Computing is pleased to announce the availability of the first alpha release (v1.0A1) of the gOpenMol program for the display and analysis of molecular systems. The program is available for anybody interested. There is no time limit set for the usage of the program but that remember it's an alpha version. This first release is only for the Windows 95/NT platforms. You will also need at least 16 MB of memory (32 MB is recommended) and preferable at least 64 Kcolours. I also recommend that you have the service packs (up to SP3) for NT installed because this service pack fixes a bug in the Microsoft OpenGL implementation. Information about gOpenMol is available at: http://laaksonen.csc.fi/gopenmol/gopenmol.htmls There is also a page with some examples of gOpenMol usage at: http://laaksonen.csc.fi/gopenmol/gallery.htmls The gOpenMol program is a rewrite of my old SCARECROW program. gOpenMol is now implemented using OpenGL and Tcl/Tk. This gives the user great flexibility to reconfigure almost the entire program. Regards, -leif laaksonen ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From ccl@www.ccl.net Mon May 26 05:44:47 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id FAA02873; Mon, 26 May 1997 05:30:32 -0400 (EDT) Received: from faui45.informatik.uni-erlangen.de for model97@organik.uni-erlangen.de by bedrock.ccl.net (8.8.3/950822.1) id FAA23375; Mon, 26 May 1997 05:30:31 -0400 (EDT) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with SMTP id LAA25801 (8.7.6/7.5c-FAU); Mon, 26 May 1997 11:26:53 +0200 (MET DST) Received: from indigo11.organik.uni-erlangen.de (indigo11.organik.uni-erlangen.de [131.188.128.69]) by organik.uni-erlangen.de with SMTP id LAA23183 (8.6.12/7.4f-FAU);; Mon, 26 May 1997 11:25:46 +0200 Date: Mon, 26 May 1997 11:25:45 +0200 (MDT) From: "Modelling '97" To: chem-com@mailbase.ac.uk, chem-mod@mailbase.ac.uk, chemistry@ccl.net, ipmdg-l@venus.co.uk, amber@cgl.ucsf.edu, c2-l@msi.com, cache@pacificu.edu, charmm-bbs@emperor.harvard.edu, hyperchem@hyper.com, mmodinfo@uoft02.utoledo.edu, quanta-l@msi.com, sybyl@extreme.chem.rpi.edu, watoc@ic.ac.uk Subject: Model(l)ing '97 : Register NOW Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Model(l)ing '97 is the annual international meeting of the Molecular Graphics and Modelling Society (MGMS), which is being organised in cooperation with the World Association of Theoretically Oriented Chemists (WATOC) for the first time. The meeting will take place from Tuesday, September 2nd to Friday September 5th 1997 at the Institut fuer Organische Chemie and the Computer-Chemie-Centrum of the Universitaet Erlangen-Nuernberg in Erlangen, Germany. Conference fees will increase after the June 1st - so register now!! For details of the conference and on-line registration see: http://www.organik.uni-erlangen.de/model97 With regards, Peter Gedeck ----- Model(l)ing '97 Computer Chemie Centrum - Institut f. Organische Chemie I Naegelsbachstrasse 25 - D-91052 Erlangen Deutschland / Germany Tel: 0049-9131 - 85 6581 Fax: 0049-9131 - 85 6565 E-Mail: model97@organik.uni-erlangen.de WWW: http://www.organik.uni-erlangen.de/model97/ From MAILER-DAEMON@www.ccl.net Mon May 26 09:44:50 1997 Received: from IRIS3 for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA03614; Mon, 26 May 1997 08:46:20 -0400 (EDT) Received: by IRIS3 (931110.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA25514; Tue, 20 Dec 94 20:44:16 -0800 Date: Tue, 20 Dec 94 20:44:16 -0800 From: zjhu@IRIS3.shmm.ac.cn (Zhengjian Hu) Message-Id: <9412210444.AA25514@IRIS3> To: chemistry@www.ccl.net From: zjhu@iris3.shmm.ac.cn To: chemistry@www.ccl.net Dear CCL users, I have been trying to do some QSAR but I have no proper softwares. I wonder if you could tell me how and where I can get the source code for the following programs: 1. Genetic algorithm 2. Neural network 3. Partial least squares 4. Non-linear partial least squares 5. Simulated annealing algorithm Thank you in advance!!! Hu Zengjian ------------------------------------------------------------------------ Hu Zengjian (zjhu@iris3.shmm.ac.cn) State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Chinese Academy of Sciences 294 Taiyuan Road, Shanghai 200031 People's Republic of China Tel. 86-21-64311833-615 Fax. 86-21-64370269 ------------------------------------------------------------------------- From gadre@chem.unipune.ernet.in Mon May 26 09:44:56 1997 Received: from naveen.ncst.ernet.in for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id IAA03630; Mon, 26 May 1997 08:49:48 -0400 (EDT) Received: from unipune.ernet.in (unipune.ernet.in [196.1.114.1]) by naveen.ncst.ernet.in (8.6.12/8.6.6) with ESMTP id RAA06625 for ; Mon, 26 May 1997 17:38:56 +0530 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id RAA17562; Mon, 26 May 1997 17:30:15 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id QAA17962; Mon, 26 May 1997 16:22:00 -0500 Date: Mon, 26 May 1997 16:22:00 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199705262122.QAA17962@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net ******************************************************************** Dear Sirs/Madams : Those who have expressed interest in receving Second announcement may kindly acknowledge receipt. Thanks....Shridhar Gadre ********************************************************************* XII International Conference on Computers in Chemical Research and Education (XII ICCCRE) SECOND ANNOUNCEMENT It is our pleasure to invite you to the XII International Conference on Computers in Chemical Research and Education (ICCCRE) which is being organised at University of Pune, India from January 5 to 9, 1998. We are happy to inform you that we have received excellent response from all over the world and many eminent scientists have agreed to participate in the conference. Some of the speakers who have already accepted our invitation are : Professor/Dr. A. L. Parrill-Baker, S.P. Bhattacharyya, C.J. Cramer, E.R. Davidson, M.J. Field, S.R. Gadre, F.A. Gianturco, K. Hirao, S. Iwata, R.S. Lamba, H.P. Luthi, P. Lykos, A.R. Moll, M. Marsili, C. Middlecamp, K. Raghavachari, M. Rami Reddy, A.P. Rendell, S. Ramasesha, H.F. Schaefer III, N. Sathyamurthy, J.J.P. Stewart, W. Torop, I.K. Ugi, R. Viswanathan, N. Yathindra, S.E. Yoo, M.C. Zerner et al. The list is still expanding ! The tentative program of the conference is given below. Date 9.00-12.00 13.00-15.00 15.30-18.00 Invited + Contributed Poster Session Invited + Contributed Lectures Lectures Jan 5 T1 P1 T2 Jan 6 T2 P2 T3 Jan 7 T3 P3 Excursion Jan 8 T4 P4 T5 Jan 9 T4 P5 T6 The topics listed above are as follows. T1 : Semi-Empirical, Ab initio and Density Functional Methods T2 : Electronic journals, Publishing, Conferencing and Networks T3 : Molecular modeling, Quantitative structure-Activity Relationship T4 : Computers in Chemical Education T5 : Artificial intelligence, Chemometrics, Neutral networks and their chemical applications T6 : New Algorithms and Techniques in computational chemistry and parallel computing P1 : Topics covered under T1. P2 : Topics under T3. P3 : Topics discussed in T2 and T5. P4 : Topics under T6. P5 : Topics covered in T4. On three days, there may be evening lectures from 19:30 to 20:30. *********************************************************************** Award Announcement : *********************************************************************** To commemorate the Golden Jubilee of India's Independence we are pleased to announce TWO prizes, one each in the category of contributed lectures and posters for the best presentation. ************************************************************************ Information on Abstracts : Abstracts for invited talks/contributory presentations/posters should be submitted not later than July 31, 1997 to Dr. Shridhar R. Gadre Department of Chemistry University of Pune Pune-411 007. (INDIA) fax : 0091-212-351728 e-mail : gadre@unipune.ernet.in The printed area must be contained within a rectangle of size 234 x 156 mm (9.2" x 6.1"). Top 50 mm should be used only for title and Authors' name/s and address/es. For title, a font size of 14 in bold face is recommended. The name and address may be done in font size 12. Abstract should be preferably written in MS WORD or Mac WORD software (1.5 line spacing) using Times font with a font size of 10. In case of unavailability of WORD the abstract may be written using any software. The abstract should fit in one A4 size page. References denoted by superscript numbers in the text and should be listed at the end of the text using standard Chemical Abstracts Source Service Index (CASSI) terminology, followed by YEAR, VOLUME AND PAGE. Please note that abstracts will be reproduced directly from the authors' originals and hence 2 copies should be mailed without folding the paper. A book of abstracts of all oral and poster contributions will be distributed at the meeting. The registration fees for the participants from abroad are : US$ 300 for non-students and US$ 150 for students. The registration fees should be paid before July 31, 1997. The late registration fees are US$ 400 (non students) and US$ 200 (students) only upto September 30, 1997. Equivalent amount in British pounds, Deutsche marks or Japanese yens or of course, Indian Rupees is also acceptable. The fees are non-refundable. The registration fees should be paid by demand-draft /banker's draft in the name of "The Registrar, University of Pune" payable at the State Bank of India, Pune. Payment is also acceptable by visa and master card. Please contact us for fuller details before effecting the payment. The current exchange rate is approximately Rs.36 per US$. Travel : The participants are requested to book their flight arriving at Mumbai (Bombay) International airport. There are some domestic connecting flights from Mumbai to Pune. You should try to get such connecting flight (if available) to reach Pune. Upon your arrival at Pune (domestic) airport, arrangements will be made to carry you upto your Hotel/conference site. For the participants who do not have connecting flights from Mumbai to Pune, special arrangements may be made to provide ground transportation upto Pune. Our volunteers will be available on the airport to receive you if you send us your arrival schedule in advance (at least 30 days before the conference). For further information on Pune University and Pune city, you may visit the web site http://www.unipune.ernet.in http://www.unc.edu/~pune For travel information around Pune you may visit http://iucaa.iucaa.ernet.in/~snk/place1.html http://iucaa.iucaa.ernet.in/~snk/place2.html For travel with in Maharashtra State visit web sites http://spiderman.bu.edu/misc/india/places/indiastates/maharashtra.html http://www.clemson:edu/~nsankar/india/states/maharashtra.html http://wwwvms.utexas.edu/~savkar/rashtra.html Weather in Pune The maximum and minimum temperatures in Pune in January are around 27 and 7 degrees Celsius respectively. Normally there are no rains around this time and relative humidity is normally less than 40%. Hotels : The accommodation is arranged in various hotels in Pune. Your room may be booked in any of the following hotels. Please tell us your two preferences and we shall be happy to do the room booking for you. All hotels accept credit cards( at least VISA and MASTER CARD ). 1. Hotel Span Executive ; Revenue Colony, Shivaji Nagar, Pune-411005, India. (Facilities : Luxury rooms, hot and cold water with showers, channel music, television, round the clock service, pure vegetarian breakfast) Rates : about Rs.400/- or US$12 per person per day(with double occupancy) 2. Hotel Pride Executive ; 5, University Road, Shivajinagar, Pune-411005, India. This hotel belongs to a higher class. (Facilities : Excellent quality luxury rooms, hot and cold water with showers, channel music, television, round the clock service, breakfast, fruit basket, swimming pool) Rates : about Rs.2000/- or US$60 per person per day (with double occupancy). 3. Hotel Sahara ; Senapati Bapat Road, Pune-411 007, India. (Facilities : Luxury rooms, hot and cold water with showers, free shoe polishing, laundry service, channel music, television, round the clock service, pure vegetarian breakfast). Rates : about Rs.350/- or US$11 per person per day (on double occupancy basis). 4. Hotel Ranjit, 870/7 Bhandarkar Institute Road, Deccan Gymkhana, Pune-411 004. (Facilities : Round the clock service, laundry service, cold and hot water, doctor on call, breakfast, car rental, two-channel music) Rates : Rs.400/- or US$12 per person per day (with double occupancy). Sponsors for the Conference : University of Pune Council of Scientific & Industrial Research (CSIR), New Delhi Co-sponsors : National Chemical Laboratory (NCL), Pune Centre for Development of Advanced Computing(C-DAC), Pune HOPE TO SEE YOU IN PUNE IN JANUARY 1998 ! ... From gadre@chem.unipune.ernet.in Mon May 26 09:45:03 1997 Received: from naveen.ncst.ernet.in for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id IAA03635; Mon, 26 May 1997 08:50:28 -0400 (EDT) Received: from unipune.ernet.in (unipune.ernet.in [196.1.114.1]) by naveen.ncst.ernet.in (8.6.12/8.6.6) with ESMTP id RAA06622 for ; Mon, 26 May 1997 17:38:54 +0530 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id RAA17565; Mon, 26 May 1997 17:30:16 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id QAA17964; Mon, 26 May 1997 16:22:21 -0500 Date: Mon, 26 May 1997 16:22:21 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199705262122.QAA17964@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: ICCCRE ******************************************************************** Dear Sirs/Madams : Those who have expressed interest in receving Second announcement may kindly acknowledge receipt. Thanks....Shridhar Gadre ********************************************************************* XII International Conference on Computers in Chemical Research and Education (XII ICCCRE) SECOND ANNOUNCEMENT It is our pleasure to invite you to the XII International Conference on Computers in Chemical Research and Education (ICCCRE) which is being organised at University of Pune, India from January 5 to 9, 1998. We are happy to inform you that we have received excellent response from all over the world and many eminent scientists have agreed to participate in the conference. Some of the speakers who have already accepted our invitation are : Professor/Dr. A. L. Parrill-Baker, S.P. Bhattacharyya, C.J. Cramer, E.R. Davidson, M.J. Field, S.R. Gadre, F.A. Gianturco, K. Hirao, S. Iwata, R.S. Lamba, H.P. Luthi, P. Lykos, A.R. Moll, M. Marsili, C. Middlecamp, K. Raghavachari, M. Rami Reddy, A.P. Rendell, S. Ramasesha, H.F. Schaefer III, N. Sathyamurthy, J.J.P. Stewart, W. Torop, I.K. Ugi, R. Viswanathan, N. Yathindra, S.E. Yoo, M.C. Zerner et al. The list is still expanding ! The tentative program of the conference is given below. Date 9.00-12.00 13.00-15.00 15.30-18.00 Invited + Contributed Poster Session Invited + Contributed Lectures Lectures Jan 5 T1 P1 T2 Jan 6 T2 P2 T3 Jan 7 T3 P3 Excursion Jan 8 T4 P4 T5 Jan 9 T4 P5 T6 The topics listed above are as follows. T1 : Semi-Empirical, Ab initio and Density Functional Methods T2 : Electronic journals, Publishing, Conferencing and Networks T3 : Molecular modeling, Quantitative structure-Activity Relationship T4 : Computers in Chemical Education T5 : Artificial intelligence, Chemometrics, Neutral networks and their chemical applications T6 : New Algorithms and Techniques in computational chemistry and parallel computing P1 : Topics covered under T1. P2 : Topics under T3. P3 : Topics discussed in T2 and T5. P4 : Topics under T6. P5 : Topics covered in T4. On three days, there may be evening lectures from 19:30 to 20:30. *********************************************************************** Award Announcement : *********************************************************************** To commemorate the Golden Jubilee of India's Independence we are pleased to announce TWO prizes, one each in the category of contributed lectures and posters for the best presentation. ************************************************************************ Information on Abstracts : Abstracts for invited talks/contributory presentations/posters should be submitted not later than July 31, 1997 to Dr. Shridhar R. Gadre Department of Chemistry University of Pune Pune-411 007. (INDIA) fax : 0091-212-351728 e-mail : gadre@unipune.ernet.in The printed area must be contained within a rectangle of size 234 x 156 mm (9.2" x 6.1"). Top 50 mm should be used only for title and Authors' name/s and address/es. For title, a font size of 14 in bold face is recommended. The name and address may be done in font size 12. Abstract should be preferably written in MS WORD or Mac WORD software (1.5 line spacing) using Times font with a font size of 10. In case of unavailability of WORD the abstract may be written using any software. The abstract should fit in one A4 size page. References denoted by superscript numbers in the text and should be listed at the end of the text using standard Chemical Abstracts Source Service Index (CASSI) terminology, followed by YEAR, VOLUME AND PAGE. Please note that abstracts will be reproduced directly from the authors' originals and hence 2 copies should be mailed without folding the paper. A book of abstracts of all oral and poster contributions will be distributed at the meeting. The registration fees for the participants from abroad are : US$ 300 for non-students and US$ 150 for students. The registration fees should be paid before July 31, 1997. The late registration fees are US$ 400 (non students) and US$ 200 (students) only upto September 30, 1997. Equivalent amount in British pounds, Deutsche marks or Japanese yens or of course, Indian Rupees is also acceptable. The fees are non-refundable. The registration fees should be paid by demand-draft /banker's draft in the name of "The Registrar, University of Pune" payable at the State Bank of India, Pune. Payment is also acceptable by visa and master card. Please contact us for fuller details before effecting the payment. The current exchange rate is approximately Rs.36 per US$. Travel : The participants are requested to book their flight arriving at Mumbai (Bombay) International airport. There are some domestic connecting flights from Mumbai to Pune. You should try to get such connecting flight (if available) to reach Pune. Upon your arrival at Pune (domestic) airport, arrangements will be made to carry you upto your Hotel/conference site. For the participants who do not have connecting flights from Mumbai to Pune, special arrangements may be made to provide ground transportation upto Pune. Our volunteers will be available on the airport to receive you if you send us your arrival schedule in advance (at least 30 days before the conference). For further information on Pune University and Pune city, you may visit the web site http://www.unipune.ernet.in http://www.unc.edu/~pune For travel information around Pune you may visit http://iucaa.iucaa.ernet.in/~snk/place1.html http://iucaa.iucaa.ernet.in/~snk/place2.html For travel with in Maharashtra State visit web sites http://spiderman.bu.edu/misc/india/places/indiastates/maharashtra.html http://www.clemson:edu/~nsankar/india/states/maharashtra.html http://wwwvms.utexas.edu/~savkar/rashtra.html Weather in Pune The maximum and minimum temperatures in Pune in January are around 27 and 7 degrees Celsius respectively. Normally there are no rains around this time and relative humidity is normally less than 40%. Hotels : The accommodation is arranged in various hotels in Pune. Your room may be booked in any of the following hotels. Please tell us your two preferences and we shall be happy to do the room booking for you. All hotels accept credit cards( at least VISA and MASTER CARD ). 1. Hotel Span Executive ; Revenue Colony, Shivaji Nagar, Pune-411005, India. (Facilities : Luxury rooms, hot and cold water with showers, channel music, television, round the clock service, pure vegetarian breakfast) Rates : about Rs.400/- or US$12 per person per day(with double occupancy) 2. Hotel Pride Executive ; 5, University Road, Shivajinagar, Pune-411005, India. This hotel belongs to a higher class. (Facilities : Excellent quality luxury rooms, hot and cold water with showers, channel music, television, round the clock service, breakfast, fruit basket, swimming pool) Rates : about Rs.2000/- or US$60 per person per day (with double occupancy). 3. Hotel Sahara ; Senapati Bapat Road, Pune-411 007, India. (Facilities : Luxury rooms, hot and cold water with showers, free shoe polishing, laundry service, channel music, television, round the clock service, pure vegetarian breakfast). Rates : about Rs.350/- or US$11 per person per day (on double occupancy basis). 4. Hotel Ranjit, 870/7 Bhandarkar Institute Road, Deccan Gymkhana, Pune-411 004. (Facilities : Round the clock service, laundry service, cold and hot water, doctor on call, breakfast, car rental, two-channel music) Rates : Rs.400/- or US$12 per person per day (with double occupancy). Sponsors for the Conference : University of Pune Council of Scientific & Industrial Research (CSIR), New Delhi Co-sponsors : National Chemical Laboratory (NCL), Pune Centre for Development of Advanced Computing(C-DAC), Pune HOPE TO SEE YOU IN PUNE IN JANUARY 1998 ! ...