From cmral@mimose3.urz.uni-halle.de Thu May 22 01:43:54 1997 Received: from mlucom3.urz.uni-halle.de for cmral@mimose3.urz.uni-halle.de by www.ccl.net (8.8.3/950822.1) id BAA10090; Thu, 22 May 1997 01:10:20 -0400 (EDT) Received: from mimose2.urz.uni-halle.de by mlucom3.urz.uni-halle.de with Local SMTP (PP); Thu, 22 May 1997 07:10:15 +0200 Received: from mimose3.projekte.urz by mimose2.urz.uni-halle.de (5.0/SMI-SVR4) id AA04867; Thu, 22 May 1997 07:08:03 --100 Received: by mimose3.projekte.urz (5.0/SMI-SVR4) id AA06723; Thu, 22 May 1997 06:56:20 --100 Date: Thu, 22 May 1997 06:56:20 --100 From: cmral@mimose3.urz.uni-halle.de (Thomas Novak) Message-Id: <9705220456.AA06723@mimose3.projekte.urz> Subject: CCL:Looking for program Content-Type: text Apparently-To: CHEMISTRY@www.ccl.net Dear colleagues, in order to examine the reliability of the DFT-treatment, I've been looking for the most efficient way of performing some calculations on our catalyst models with highly sophisticated single reference post-HF methods, such as CCSD[T], CPF or MCPF. A system under investigation is f.i. cationic NiC9H15 (C1-symmetry), consisting of 86 electrons within 246 basis functions, . Which commercial program system should best be suitable of doing this large job regarding efficient consumption of cpu-time and storage space and possible restart facilities ? Any suggestions are highly appreciated. -- Thomas From toukie@zui.unizh.ch Thu May 22 04:43:57 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id EAA10845; Thu, 22 May 1997 04:01:26 -0400 (EDT) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA01421; Thu, 22 May 1997 10:01:24 +0200 Message-Id: <1.5.4.32.19970522080328.006652d0@highdent.zzmk.unizh.ch> X-Sender: toukie@highdent.zzmk.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 22 May 1997 10:03:28 +0200 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: 2 unrelated questions Cc: toukie@zui.unizh.ch Dear Colleagues; I have two quite unrelated questions for which perhaps some CCLers might be able to provide useful replies: Question 1: In order to obtain Mulliken partial atomic charges for some work in which we are engaged, I prepared a Z-matrix for the molecule p-tolylacetylene ("tolac.mop"), as follows: am1 nointer p-tolylacetylene C 0.000000 0 0.000000 0 0.000000 0 0 0 0 C 1.401729 0 0.000000 0 0.000000 0 1 0 0 C 1.399999 0 120.081459 0 0.000000 0 2 1 0 C 1.399809 0 120.056900 0 0.000000 0 3 2 1 C 1.399806 0 119.942001 0 0.000000 0 4 3 2 C 1.400006 0 120.056679 0 0.000000 0 5 4 3 C 1.312333 0 120.109207 0 180.000000 0 1 2 3 C 1.200200 0 179.891647 0 180.000000 0 7 1 2 H 1.103619 0 119.699532 0 180.000000 0 2 3 1 H 1.103127 0 119.972672 0 180.000000 0 3 2 1 H 1.103111 0 120.028992 0 180.000000 0 4 3 2 H 1.103127 0 119.970596 0 180.000000 0 5 4 3 H 1.103619 0 119.699341 0 180.000000 0 6 5 4 H 1.059943 0 180.000000 0 180.000000 0 8 7 1 When I tried running it in MOPAC 6.0, I got the following output: CALCULATION ABANDONED AT THIS POINT THREE ATOMS BEING USED TO DEFINE THE COORDINATES OF A FOURTH ATOM, WHOSE BOND-ANGLE IS NOT ZERO OR 180 DEGREEES, ARE IN AN ALMOST STRAIGHT LINE. THERE IS A HIGH PROBABILITY THAT THE COORDINATES OF THE ATOM WILL BE INCORRECT. THE FAULTY ATOM IS ATOM NUMBER 14 : : [some stuff omitted] : : CARTESIAN COORDINATES UP TO FAULTY ATOM I X Y Z 1 .00000 .00000 .00000 2 1.40173 .00000 .00000 3 2.10345 1.21144 .00000 4 1.40648 2.42540 .00000 5 .00667 2.42736 .00000 6 -.69623 1.21660 .00000 7 -.65833 -1.13526 .00000 8 -1.26237 -2.17238 .00000 9 1.95719 -.95365 .00000 10 3.20658 1.20934 .00000 11 1.95985 3.37966 .00000 12 -.54306 3.38375 .00000 13 -1.79982 1.22503 .00000 14 .00000 .00000 .00000 ATOMS 8, 7, AND 1 ARE WITHIN .0025 ANGSTROMS OF A STRAIGHT LINE Adding the keyword "geo-ok" didn't help. Does anyone know of a workaround to this so that I can obtain Mulliken partial atomic charges for the atoms of p-tolylacetylee using MOPAC? Question 2: I would like to know if there is some established quantitative measure of the "degree" of chirality. For example, consider the chiral molecules CR1R2R3R4, where in one case R1 = H, R2 = D, R3 = T, and R4 = F, whereas in another case R1 = H, R2 = naphthyl, R3 = n-octyl, and R4 = NO2. Whilst both molecules are chiral, it is clear that the structural variation when R1 = H, R2 = naphthyl, R3 = n-octyl, and R4 = NO2 makes this a "more" chiral molecule than when R1 = H, R2 = D, R3 = T, and R4 = F. But how to express in a quantitative fashion that the second chiral molecule is "more" chiral than the first? I thought that perhaps the RMS deviation between the two enantiomorphs of each of these chiral molecules might provide quantification of chirality. Does anyone have any further, possibly better, suggestions? Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From gadre@chem.unipune.ernet.in Thu May 22 07:07:12 1997 Received: from naveen.ncst.ernet.in for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id FAA11219; Thu, 22 May 1997 05:52:09 -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 PAA11780 for ; Thu, 22 May 1997 15:05:05 +0530 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id OAA04893; Thu, 22 May 1997 14:56:29 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id PAA03809; Thu, 22 May 1997 15:07:57 -0500 Date: Thu, 22 May 1997 15:07:57 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199705222007.PAA03809@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: ICCCRE second announcement 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 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. (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 jlong@monet.chem.uab.edu Thu May 22 08:43:59 1997 Received: from monet.chem.uab.edu for jlong@monet.chem.uab.edu by www.ccl.net (8.8.3/950822.1) id IAA11997; Thu, 22 May 1997 08:05:17 -0400 (EDT) From: Received: (from jlong@localhost) by monet.chem.uab.edu (AIX4.2/UCB 8.7/8.7) id GAA21248 for chemistry@www.ccl.net; Thu, 22 May 1997 06:59:41 -0500 (CDT) Date: Thu, 22 May 1997 06:59:41 -0500 (CDT) Message-Id: <199705221159.GAA21248@monet.chem.uab.edu> To: chemistry@www.ccl.net Subject: CCL:hard-copy manuals Just wanted to add my opinion. I usually feel lost without a hard copy manual. On-line or internet available help is nice, but is no replacement for a well-written manual! Perhaps I show my age.... Judy Long From mbigi@dial-up.unipi.it Thu May 22 09:55:28 1997 Received: from mixer.unipi.it for mbigi@dial-up.unipi.it by www.ccl.net (8.8.3/950822.1) id JAA12376; Thu, 22 May 1997 09:02:44 -0400 (EDT) Organization: Centro SERRA University of Pisa - Italy Received: from petra.farm.unipi.it (slip08.unipi.it [131.114.21.29]) by mixer.unipi.it (8.8.5/8.8.5) with SMTP id PAA18919 for ; Thu, 22 May 1997 15:03:50 -0100 (GMT) Resent-Message-Id: <199705221603.PAA18919@mixer.unipi.it> Comments: Authenticated sender is Resent-from: "Michele Bigi" Resent-to: chemistry@www.ccl.net Resent-date: Thu, 22 May 1997 14:42:57 +0000 Received: from petra.farm.unipi.it (slip02.unipi.it [131.114.21.23]) by mixer.unipi.it (8.8.5/8.8.5) with SMTP id PAA19074; Thu, 8 May 1997 15:05:19 -0100 (GMT) Message-Id: <199705081605.PAA19074@mixer.unipi.it> Comments: Authenticated sender is From: "Michele Bigi" To: Redime HADJI Date: Thu, 8 May 1997 13:56:00 +0000 MIME-Version: 1.0 Content-transfer-encoding: 7BIT Subject: chemistry@www.ccl.net Reply-to: mbigi@farm.unipi.it CC: mbigi@farm.unipi.it X-Confirm-Reading-To: mbigi@farm.unipi.it X-pmrqc: 1 Return-receipt-to: mbigi@farm.unipi.it Priority: normal X-mailer: Pegasus Mail for Win32 (v2.42a) Content-Type: text/plain; charset=US-ASCII On Tue, 6 May 1997, Redime HADJI wrote: > > > Hi, > > I am looking for any information (references, reviews, methodology, > etc.) about molecular dynamics simulations of MICELLE(S), > conformational behaviour of peptides in micelles (in paticular in > SDS micelles). > > Any hints would be grately appreciated. I will summarize your > answers. > > Thank you very much in advance. > > Redime HADJI-PFEFFER A search oc Chemical Abstract (1996 and 1997 years) gave those results 124:212676 Molecular Dynamics Simulations of a Calcium Carbonate/Calcium Sulfonate Reverse Micelle. Tobias, Douglas J.; Klein, Michael L. J .Phys. Chem., 100(16), 6637-48 1996 125:124424 Molecular Dynamics Simulation of a Micellar System: 2,3,6,7,10,11-Hexakis(1,4,7-trioxaoctyl)triphenylene in Water. Bast, Tim; Hentschke, Reinhard Phys. Chem., 100(30),12162-12171 1996. 125:197082 Aggregation processes in self-associating polymer systems. Computer simulation study of micelles in the superstrong segregation regime. Khalatur, Pavel G.; Khokhlov, Alexei R.; Nyrkova, Irina A.; Semenov, Alexander N. Macromol. Theory Simul., 5(4), 713-747 1996. 124:235566 Wormlike micelles under shear flow: a microscopic model studied by nonequilibrium-molecular-dynamics computer simulations. Kroeger, M.; Makhloufi, R. Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top., 53(3), 2531-6 1996. 125:152029 Investigation of molecular dynamics in water-surfactant-solid sorbent systems by low energy neutron scattering. Karmazina, T. V.; Slisenko, V. I.; Mironyuk, A. G. Fiz.-Khim. Metody Issled. Strukt. Din. Mol. Sist., Mater. Vseross. Soveshch., Volume 3, 128-131. Edited by: Gordeev, M. E. Mariiskii Politekhnicheskii Institut im. A. M. Gor'kogo: Ioshkar-Ola, Russia. (Russian) 1994. 125:188794 Dynamics of spin-labeled a-chymotrypsin in reverse micelles of differently charged surfactants. Caldarau, Horia; Timmins, Graham S.; Davies, Michael J.; Gilbert, Bruce C. J. Chem. Soc., Faraday Trans., 92(17), 3151-3155 1996. 124:169103 Reorientational properties of fluorescent analogs of the protein kinase C cofactors diacylglycerol and phorbol ester. Pap, Eward H. W.; Ketelaars, Martijn; Borst, Jan Willem; van Hoek, Arie; Visser, Antonie J. W. G. Biophys. Chem., 58(3), 255-66 1996. 125:186047 An NMR, CD, molecular dynamics and fluorometric study of the conformation of bradykinin antagonists B 9340, B 9430, B 9436 and B 9452 in water and in aqueous micellar solutions. Sejbal, Jan; Cann, John R.; Stewart, John M.; Gera, Lajos; Kotovych, George Immunopharmacology, 33, 198-200 1996. 125:248951 Some ESR spin probe and spin label studies of polymer systems. Wasserman, A. M.; Khazanovich, T. N.; Kasaikin, V. A. Appl. Magn. Reson., 10(1-3), 413-429 1996. 125:97105 Dynamical and structural properties of water/alcohol mixtures. Onori, G.; Santucci, A. Mol. Liq., 69, 161-181 1996. 124:261680 An NMR, CD, Molecular Dynamics, and Fluorometric Study of the Conformation of the Bradykinin Antagonist B-9340 in Water and in Aqueous Micellar Solutions. Sejbal, Jan; Cann, John R.; Stewart, John M.; Gera, Lajos; Kotovych, George Med. Chem., 39(6), 1281-92 1996. 124:196780 Lipid Chain Dynamics and Molecular Location of Diacylglycerol in Hydrated Binary Mixtures with Phosphatidylcholine: Spin Label ESR Studies. Schorn, Karl; Marsh, Derek Biochemistry, 35(12), 3831-6 1996. 124:168759 Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm. Procacci, Piero; Marchi, Massimo J. Chem. Phys., 104(8), 3003-12 1996. 124:80348 Restrained molecular dynamic study of the interaction between bovine k-casein peptide 98-111 and bovine chymosin and porcine pepsin. Plowman, Jeffrey E.; Creamer, Lawrence K. J. Dairy Res., 62(3), 451-67 1995. I hope that it will help, Thanks Michele U. Bigi Michele U. Bigi E-Mail: mbigi@farm.unipi.it From cmral@cluster2.urz.uni-halle.de Thu May 22 10:44:00 1997 Received: from mlucom3.urz.uni-halle.de for cmral@cluster2.urz.uni-halle.de by www.ccl.net (8.8.3/950822.1) id KAA13694; Thu, 22 May 1997 10:27:43 -0400 (EDT) From: Received: from cluster2.urz.uni-halle.de by mlucom3.urz.uni-halle.de with Local SMTP (PP); Thu, 22 May 1997 14:59:09 +0200 Received: by cluster2.urz.uni-halle.de (AIX 4.1/UCB 5.64/4.03) id AA40998; Thu, 22 May 1997 14:37:12 +0200 Message-Id: <9705221237.AA40998@cluster2.urz.uni-halle.de> Subject: CCL:Looking for efficient post-HF calculation To: CHEMISTRY@www.ccl.net Date: Thu, 22 May 1997 14:37:11 +0200 (MESZ) Cc: cmral@cluster2.urz.uni-halle.de (seifert) X-Mailer: ELM [version 2.4 PL25] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Dear colleagues, in order to examine the reliability of the DFT-treatment, I've been looking for the most efficient way of performing some single point energy calculations on our catalyst models with highly sophisticated single reference post-HF methods, such as CCSD[T], CPF or MCPF. A system under investigation is f.i. cationic NiC9H15 (C1-symmetry), consisting of 86 electrons within 246 basis functions, . Which commercial program system should best be suitable of doing this large job regarding efficient consumption of cpu-time and storage space and possible restart facilities ? Any suggestions are highly appreciated. -- Elvira From hxt10@po.cwru.edu Thu May 22 18:48:41 1997 Received: from celeste.INS.CWRU.Edu for hxt10@po.cwru.edu by www.ccl.net (8.8.3/950822.1) id SAA17085; Thu, 22 May 1997 18:11:54 -0400 (EDT) Received: from Silver.cwru.edu (dialin016.REMOTE.CWRU.Edu [129.22.220.16]) by celeste.INS.CWRU.Edu with ESMTP (8.7.6+cwru/CWRU-3.0) id SAA08624; Thu, 22 May 1997 18:11:55 -0400 (EDT) (from hxt10@po.cwru.edu for ) Message-Id: <199705222211.SAA08624@celeste.INS.CWRU.Edu> From: "Hui-Hsu (Gavin) Tsai" To: Subject: summary for another type of discussion in CCL Date: Thu, 22 May 1997 18:13:04 -0500 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Original proposal: Dear CCLers: I have one suggestion about the type of discussions in CCL. If we can post research results on CCL, then it may work like the electric conference. Based on that, everyone can focus on interesting research topics and can have deeper discussion. I think we can exchange our research experience quickly by this way. What do you think? Any comment? Hui-Hsu (Gavin) Tsai Responses: ================= Begin forwarded message ================= From: bruno@antas.agraria.uniss.it (Dr. Bruno Manunza) To: hxt10@po.cwru.edu (Hui-Hsu \(Gavin\) Tsai) Cc: CHEMISTRY@www.ccl.net Subject: CCL:another type of discussion in CCL Date: Mon, 12 May Dear Hui-Hsu, your proposal is interesting and addresses a concrete problem which is: how having quick diffusion of ideas and feedback on them? however I think that the CCL cannot be the appropriate forum for this kind of interactions for a series of reasons. The posting of unrequested research results may lead to an overload of the list making difficult to select the messages which are really interesting for us. The existing electronic conferences and forums seems to work well satisfying the need of rapid communications between authors and readers. Moreover, I'd like to point out the existence of a permanent electronic conference which was announced on this list a few weeks ago, the TMMEC (http://bilbo.edu.uy/tmmec) which addresses the problem you raised. Additionally, electronic conferences allow the access to figures, tables, molecular coordinates, calculations results in a way which could be difficult to gain in a mailing list. Do you agree? Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it ================= Begin forwarded message ================= From: korkin@qtp.ufl.edu (Anatoli Korkin) To: hxt10@po.cwru.edu Cc: chemistry-request@www.ccl.net Subject: Re: CCL:another type of discussion in CCL Date: Mon, 12 May Dear Hui, Probably, many CCLers are tired already from a bunch silly questions some students post at CCl (like the last one about NaCl) before even make a brief look in the program or basic theory manual or ask another guy in the office or his local supervisor. If they also start to share with us their "experience", they may make all professionals leave from this list and let the guys enjoy themself. I do not want to offend anybody, but it would be really kind of everybody to think at least a few minutes before posting a question or an "experience" in an overglobe network. We need a professional network, but not a chat-club. With full respect to all CCL members, Anatoli Korkin ================= Begin forwarded message ================= From: rene@mountain.chem.yorku.ca (Rene Fournier) To: hxt10@po.cwru.edu Subject: new topics on CCL?! Date: Mon, 12 May Hello: I have some suggestions; (1) First, you should have directed this request directly to the CCL coordinator Jan Labanowski, not to the entire list of over a thousand subscribers; asking the opinion of the subscribers directly is more or less like bypassing the coordinator's authority... (2) There would be MUCH too many things posted: about 1000 subscribers, times 2 or 3 papers/year average, divided by 365 days/year, that's about 7 postings of research results every day! (3) Typical CCL subscribers would be interested in a tiny fraction (less that 1% ??) of those research results and would have no convenient way to sort out QUICKLY what is interesting to them; (4) If feasible, it might be a good idea to post ABSTRACTS of papers on the ARCHIVES of CCL, with full reference to where it is (will be) published; there could also be a separate section for abstracts of papers not published anywhere (papers that have not passed, or not YET passed, the quality control test of refereeing). Such archived abstracts would be useful only if there is a convenient search engine (for keywords, authors, etc...) to go with it. But that's probably a lot of work for Jan Labanowsky and associates, only they know if it's practical. So I like your idea but only if implemented as (4) or something similar. Final thoughts: there are unrefereed "electronic journals", or rather "electronic bulletin board" where research results are published. I think they work well because: 1) researchers agree to post the results in a nice standard format, e.g., postscript; 2) the "journal" is an entity separate from any discussion list; 3) the "journal" is targeted at a fairly narrow specialty Regards, Rene Fournier Chemistry, York. Univ. 458 CCB e-mail: renef@yorku.ca voice: (416) 736 2100 Ext. 30687