From gct22162@ggr.co.uk Tue May 20 04:43:31 1997 Received: from gate.ggr.co.uk for gct22162@ggr.co.uk by www.ccl.net (8.8.3/950822.1) id EAA23923; Tue, 20 May 1997 04:14:32 -0400 (EDT) Received: from mailhub.ggr.co.uk (uk0x07.ggr.co.uk [147.184.146.69]) by gate.ggr.co.uk; Tue, 20 May 1997 09:13:01 +0100 (BST) Received: from itsgs1.italy.glaxo (root@itsgs1.italy.glaxo [161.147.83.1]) by mailhub.ggr.co.uk; Tue, 20 May 1997 09:12:24 +0100 (BST) Received: from itsg01.italy.glaxo by itsgs1.italy.glaxo (8.8.5/imd160294) id IAA28991; Tue, 20 May 1997 08:19:04 GMT Received: from itsg01 by itsg01.italy.glaxo (8.8.5/imd160294) id IAA07271; Tue, 20 May 1997 08:15:30 GMT Sender: gct22162@ggr.co.uk Message-ID: <33815DA2.2781@ggr.co.uk> Date: Tue, 20 May 1997 10:15:30 +0200 From: giovanna tedesco X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP20) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: subscribe Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit please subscribe Giovanna Tedesco From daniel_svensson@hotmail.com Tue May 20 09:43:33 1997 Received: from f45.hotmail.com for daniel_svensson@hotmail.com by www.ccl.net (8.8.3/950822.1) id JAA25703; Tue, 20 May 1997 09:12:44 -0400 (EDT) Received: (from root@localhost) by f45.hotmail.com (8.8.5/8.8.5) id GAA15128; Tue, 20 May 1997 06:12:16 -0700 (PDT) Message-Id: <199705201312.GAA15128@f45.hotmail.com> Received: from 195.84.39.30 by www.hotmail.com with HTTP; Tue, 20 May 1997 06:12:14 PDT X-Originating-IP: [195.84.39.30] From: "Daniel Svensson" To: CHEMISTRY@www.ccl.net Subject: Everything you now about entalphi! Content-Type: text/plain Date: Tue, 20 May 1997 06:12:14 PDT Hallo! I am a swedish student. As a homework I should now everything about it. I would be happy if you told me from the beginning what it is. / Daniel Svensson daniel_svensson@hotmail.com --------------------------------------------------------- Get Your *Web-Based* Free Email at http://www.hotmail.com --------------------------------------------------------- From daniel_svensson@hotmail.com Tue May 20 09:43:37 1997 Received: from f47.hotmail.com for daniel_svensson@hotmail.com by www.ccl.net (8.8.3/950822.1) id JAA25708; Tue, 20 May 1997 09:13:33 -0400 (EDT) Received: (from root@localhost) by f47.hotmail.com (8.8.5/8.8.5) id GAA26423; Tue, 20 May 1997 06:13:04 -0700 (PDT) Message-Id: <199705201313.GAA26423@f47.hotmail.com> Received: from 195.84.39.30 by www.hotmail.com with HTTP; Tue, 20 May 1997 06:12:31 PDT X-Originating-IP: [195.84.39.30] From: "Daniel Svensson" To: CHEMISTRY@www.ccl.net Subject: Everything you now about entalphi! Content-Type: text/plain Date: Tue, 20 May 1997 06:12:31 PDT Hallo! I am a swedish student. As a homework I should now everything about entalphi. I would be happy if you told me from the beginning what it is. / Daniel Svensson daniel_svensson@hotmail.com --------------------------------------------------------- Get Your *Web-Based* Free Email at http://www.hotmail.com --------------------------------------------------------- From gadre@chem.unipune.ernet.in Tue May 20 10:52:37 1997 Received: from sangam.ncst.ernet.in for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id JAA25916; Tue, 20 May 1997 09:48:19 -0400 (EDT) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by sangam.ncst.ernet.in (8.7.5) with SMTP id TAA27063 for ; Tue, 20 May 1997 19:23:09 +0530 (GMT+05:30) Received: from unipune.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA28712; Tue, 20 May 1997 19:13:38 +0500 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id TAA04020; Tue, 20 May 1997 19:13:18 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id TAA04390; Tue, 20 May 1997 19:24:45 -0500 Date: Tue, 20 May 1997 19:24:45 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199705210024.TAA04390@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Second circular : XII ICCCRE 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 invited speakers who have already accepted our invitation are : Professor/Drs. 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 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. (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 ! ... --OAA03163.864117728/sangam.ncst.ernet.in-- From ccl@www.ccl.net Tue May 20 15:43:37 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA28431; Tue, 20 May 1997 14:45:48 -0400 (EDT) Received: from pnl.gov for ma_thompson@ccmail.pnl.gov by bedrock.ccl.net (8.8.3/950822.1) id OAA03850; Tue, 20 May 1997 14:45:48 -0400 (EDT) Received: from pnlmse1.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01IJ3AXBMLF48Y5E9F@pnl.gov>; Tue, 20 May 1997 11:45:19 -0700 (PDT) Received: from ccmail.pnl.gov by pnlmse1.pnl.gov with SMTP (Microsoft Exchange Internet Mail Service Version 5.0.1457.7) id LDZKY2HB; Tue, 20 May 1997 11:45:15 -0700 Received: from ccMail by ccmail.pnl.gov (IMA Internet Exchange 2.1 Enterprise) id 0010F4A2; Tue, 20 May 97 11:45:12 -0700 Date: Tue, 20 May 1997 11:29:25 -0700 From: ma_thompson@ccmail.pnl.gov (MARK A THOMPSON) Subject: Argus software To: chemistry@ccl.net Message-id: <0010F4A2.@ccmail.pnl.gov> MIME-version: 1.0 Content-type: text/plain; charset=US-ASCII Content-description: cc:Mail note part Content-transfer-encoding: 7bit Announcement regarding Argus molecular modeling program ******************************************************* I am leaving Pacific National Laboratory. The Argus program will be taken over by the NWChem group at PNNL. The QM/MM capabilities within Argus are being incorporated into the NWChem suite of parallel software. I have given them permission to distribute Argus as part of NWChem in the future. The old version of Argus will continue to be distributed on the internet via anonymous ftp (pnlg.pnl.gov, in the argus directory). Thanks to all present users for your valuable comments and enthusiasm for using my program! It's been very fun. Mark Thompson Pacific Northwest National Laboratory Richland, WA. From remailer-admin@huge.cajones.com Tue May 20 23:43:40 1997 Received: from fat.doobie.com for remailer-admin@huge.cajones.com by www.ccl.net (8.8.3/950822.1) id XAA02965; Tue, 20 May 1997 23:36:01 -0400 (EDT) Received: (from remailer@localhost) by fat.doobie.com (8.8.5/8.8.1) id UAA04976 for chemistry@www.ccl.net; Tue, 20 May 1997 20:36:01 -0700 Date: Tue, 20 May 1997 20:36:01 -0700 Message-Id: <199705210336.UAA04976@fat.doobie.com> To: chemistry@www.ccl.net Subject: ISO simulated annealing source code From: nobody@huge.cajones.com (Huge Cajones Remailer) Comments: Please report misuse of this automated remailing service to Where can I find public-domain Fortran77 code for simulated annealing? Myles