From toukie@zui.unizh.ch Wed May 25 07:41:03 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.4/930601.1506) id HAA13793; Wed, 25 May 1994 07:22:17 -0400 Received: from rzurs5.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA27802; Wed, 25 May 94 13:22:15 +0200 Received: by rzurs5.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA23218; Wed, 25 May 1994 13:22:15 +0200 From: toukie@zui.unizh.ch (Hr Dr. S. Shapiro) Message-Id: <9405251122.AA23218@rzurs5.unizh.ch> Subject: MOPAC93 for PCs? To: chemistry@ccl.net Date: Wed, 25 May 1994 13:22:15 +0100 (MEST) X-Mailer: ELM [version 2.4 PL13] Content-Type: text Content-Length: 470 Dear Netters; Has anyone ported, or KNOW of someone who has ported, MOPAC93 to a PC with MS-DOS (with or without Windows) as the operating system? I use a PC version of MOPAC 6.0, and would like to "move up". Kindly send responses directly to me at toukie@zui.unizh.ch Thanx in advance. Sincerely, S. Shapiro From toukie@zui.unizh.ch Wed May 25 07:50:14 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.4/930601.1506) id GAA13443; Wed, 25 May 1994 06:45:49 -0400 Received: from rzurs5.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA27226; Wed, 25 May 94 12:44:32 +0200 Received: by rzurs5.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA23126; Wed, 25 May 1994 12:44:31 +0200 From: toukie@zui.unizh.ch (Hr Dr. S. Shapiro) Message-Id: <9405251044.AA23126@rzurs5.unizh.ch> Subject: Programmes for calculating log P values To: chemistry@ccl.net Date: Wed, 25 May 1994 12:44:31 +0100 (MEST) X-Mailer: ELM [version 2.4 PL13] Content-Type: text Content-Length: 803 Dear Dr. Welsh (and other prospective interested parties): A pretty good stand-alone programe for calculating log P values for small molecular weight molecules (I don't know how well it would work with proteins, but it has yielded SOME good predictions for small peptides) is called "PrologP". For further information, please contact: Dr. Zoltan Bencz, Director of Marketing CompuDrug Chemistry, Ltd. Fuerst Sandor utca 5 H-1136 Budapest, HUNGARY FAX-nr: (001 361) 132-2574 e-mail: bz@cdk-cgx.hu If you have any problems contacting them, please let me know. Regards, S. Shapiro From AZHARI@FRCU.EUN.EG Wed May 25 08:41:04 1994 Received: from FRCU.EUN.EG for AZHARI@FRCU.EUN.EG by www.ccl.net (8.6.4/930601.1506) id HAA13957; Wed, 25 May 1994 07:57:14 -0400 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01HCR284VM740007YV@FRCU.EUN.EG>; Wed, 25 May 1994 09:28:55 O Date: Wed, 25 May 1994 09:28:55 +0000 (O) Subject: numerical force field! To: chemistry@ccl.net Message-id: <01HCR284WF4Y0007YV@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi CCL: I calculted the force field for a five membered heterocyclic molecule at the SCF and MP2 levels of theory using the 6-31G** basis set. I also calculated the ir abosrtion intensities, after scaling the force field. I found that, for the in-plane vibrational modes, the agreement between the experiemtnal and calculated ir absorption intensities at the MP2 level is in excellent agreement with the experiemtnal intensities. Not only weak and strong bands are correctly preidcated but also the reletive intensities of most of the weak and strong bands are almost correctly predicated. The SCF calculated intensities were also good but not as good as those calculated at the MP2 level. But for the out-of-plane vibrational modes the agreement with the MP2 calculated intensities is poor and the SCF calculated intensities are significantly much better. My question is simply is there any explanation for this? There is one difference so. That is the MP2 force field and dipole derivative tensors were calculated numerically and those calculated at the SCF level were calculated analytically. Could be this the reson! To make thing clearer, I am including the frequencies anf ir absortion intensities, experimental and at the SCF and MP2 levels of theory using the 6-31G** basis set. in-plane vibational modes Experimental MP2/6-31G** SCF/6-31G** freq. int. freq. int. freq. int. 1560 40 1558 40 1567 143 1432 85 1439 154 1438 395 1373 34 1365 31 1369 7 1217 19 1211 23 1215 75 1128 75 1136 145 1125 172 1089 28 1093 30 1083 111 1021 21 1031 60 1023 33 917 49 918 115 919 218 - - 900 10 907 59 856 71 854 206 857 447 out-of-plane vibational modes (889) 30 841 156 925 156 (792) - 806 672 900 2 764 215 757 2 768 660 632 19 632 143 636 33 595 66 592 42 585 365 Adel El-Azhary Cairo Univerity From markm@portal.vpharm.com Wed May 25 09:42:24 1994 Received: from portal.vpharm.com for markm@portal.vpharm.com by www.ccl.net (8.6.4/930601.1506) id JAA14369; Wed, 25 May 1994 09:00:50 -0400 Received: by portal.vpharm.com (AIX 3.2/UCB 5.64/4.03) id AA13779; Wed, 25 May 1994 08:48:54 -0400 From: markm@portal.vpharm.com (Mark Murcko) Message-Id: <9405251248.AA13779@portal.vpharm.com> Subject: Hydrodynamic volume To: chemistry@ccl.net Date: Wed, 25 May 1994 08:48:53 -0500 (EDT) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 250 Does anyone know of any methods for calculating hydrodynamic volume? Also, does anyone know of any good references to either experimental data on the subject, or theoretical work on the calculation of this property? Any help appreciated. / Mark From beck@work2.ch-cip.Uni-Koeln.DE Wed May 25 09:50:15 1994 Received: from work2.ch-cip.Uni-Koeln.DE for beck@work2.ch-cip.Uni-Koeln.DE by www.ccl.net (8.6.4/930601.1506) id JAA14655; Wed, 25 May 1994 09:30:57 -0400 Received: by work2.ch-cip.Uni-Koeln.DE (5.65/CL/1.1) id AA20086; Wed, 25 May 1994 15:30:55 +0200 From: beck@work2.ch-cip.Uni-Koeln.DE (Michael Beck tel. 4816) Message-Id: <9405251330.AA20086@work2.ch-cip.Uni-Koeln.DE> Subject: MOPAC7 - data-structure To: chemistry@ccl.net Date: Wed, 25 May 1994 15:30:54 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL13] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 953 Dear Netters! Has anyone some documentation about the data-structure of MOPAC 7 ? My questions are: - Which array or variable is produced by which subroutine? - Where are these arrays or variables used later? - What are the physical MEANINGS of the the most important (COMMON) variables and arrays? (for example: What's the difference between the arrays EIGS and EIGB?) Your answer would save me from reading some kg of source-code, thank You +---------------------------------------------------------------------+ | | | Michael E. Beck | | = = Institut fuer Physikalische Chemie II | | === === University of Colone | | ======= Germany | | ======= beck@work2.ch-cip.uni-koeln.de | +---------------------------------------------------------------------+ From palres.dnet.sandoz.com!bowlus@sandoz.com Wed May 25 10:41:09 1994 Received: from tigger.jvnc.net for palres.dnet.sandoz.com!bowlus@sandoz.com by www.ccl.net (8.6.4/930601.1506) id KAA15210; Wed, 25 May 1994 10:21:08 -0400 Received: from sndzeh.UUCP by tigger.jvnc.net with UUCP id AA18301 (5.65c/IDA-1.4.4); Wed, 25 May 1994 10:01:57 -0400 Message-Id: <199405251401.AA18301@tigger.jvnc.net> Date: Wed, 25 May 94 09:47:27 -0400 From: bowlus@palres.dnet.sandoz.com (Steve Bowlus) To: "chemistry@ccl.net"@SNDZEH.dnet.sandoz.com Cc: BOWLUS@sandoz.com Subject: Program to calculate log(P) A public domain program for calculating logP of small molecules is CHEMICALC-2, available from QCPE for VAX or PC (QCPE 608 or QCMP 129, respectively). sb =========================================================================== Stephen B. Bowlus, Ph.D. Computer-Aided Molecular Design Research Division e-mail: bowlus@sandoz.com Sandoz Agro, Inc. Phone: + 1 415 354 3904 975 California Ave. Fax: + 1 415 857 1125 Palo Alto, CA 94304 =========================================================================== From pbays@saintmarys.edu Wed May 25 12:41:14 1994 Received: from jade.saintmarys.edu for pbays@saintmarys.edu by www.ccl.net (8.6.4/930601.1506) id LAA16374; Wed, 25 May 1994 11:59:03 -0400 Received: by jade.saintmarys.edu (1.37.109.8/16.2) id AA18266; Wed, 25 May 1994 11:04:40 -0500 Date: Wed, 25 May 1994 11:04:40 -0500 (EST) From: Phil Bays Subject: Benchmarks To: Chemistry Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I recently saw posted somewhere the benchmarks for the SGI and other systems. I have just seen those for the new IBM systems announced yesterday, but since I do not have the SGI ones, it is a little hard to compare. I am particularly interested in the R4400 benchmarks (spec's, linpac, etc) in both the Indy and the Indigo^2. Phil Bays pbays@saintmarys.edu From dwhite@assistant.beckman.uiuc.edu Wed May 25 12:51:24 1994 Received: from assistant.beckman.uiuc.edu for dwhite@assistant.beckman.uiuc.edu by www.ccl.net (8.6.4/930601.1506) id LAA16288; Wed, 25 May 1994 11:52:00 -0400 Received: by assistant.beckman.uiuc.edu id AA17826 (5.67b/IDA-1.5 for CHEMISTRY@ccl.net); Wed, 25 May 1994 10:49:06 -0500 From: David White Message-Id: <199405251549.AA17826@assistant.beckman.uiuc.edu> Subject: Pi-bonding in molecular mechanics To: CHEMISTRY@ccl.net Date: Wed, 25 May 94 10:49:05 CDT X-Mailer: ELM [version 2.3 PL11] Dear Netters I am looking for different ways of modeling pi-bonding using any standard forcefield (MM2, Boyd etc.). Does anyone know of some key references to bonding models (eg eta5-CpM types)? I shall summarize responses if there is sufficient interest. Thanks for the help. Dave White Beckman Institute (217) 244-1733 (217) 244-8371 (fax) Email: d-white1@uiuc.edu From hugo@montara.molres.org Wed May 25 13:41:08 1994 Received: from mail.barrnet.net for hugo@montara.molres.org by www.ccl.net (8.6.4/930601.1506) id NAA17083; Wed, 25 May 1994 13:14:11 -0400 Received: from montara.molres.org by mail.barrnet.net (5.67/1.37) id AA19157; Wed, 25 May 94 10:14:08 -0700 Received: by montara.molres.org. (4.1/SMI-4.1) id AA11920; Wed, 25 May 94 10:14:57 PDT Date: Wed, 25 May 94 10:14:57 PDT From: hugo@montara.molres.org (Hugo Villar) Message-Id: <9405251714.AA11920@montara.molres.org.> To: -u@montara.molres.org, chemistry@ccl.net Subject: Enzyme databases: Summary This is in response to Jean Luc's posting. I got few responses to my question. The few people who asked for the results I sent them mail individually. I received two suggestions 1) A Book: Hadbook of Enzyme Inhibitors by Helward Zollner, VCH, 1993 2) The ENZYME database by Bairoch. It can be retreived from the NCBI using ftp ncbi.nlm.nih.gov . There are several other interesting databases for molecular /computational biology there too. x I was expecting a more comprehensive list. For antibodies, there should be database. The NCBI could be a good place to start. Hugo O. Villar From DSMITH@uoft02.utoledo.edu Wed May 25 14:41:08 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id OAA17524; Wed, 25 May 1994 14:01:58 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HCRBMQNR00001F3W@UOFT02.UTOLEDO.EDU>; Wed, 25 May 1994 14:01:35 EST Date: Wed, 25 May 1994 14:01:35 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: AMBER parameters for thiadiazoles To: chemistry@ccl.net, mmodinfo@uoft02.utoledo.edu Message-id: <01HCRBMQPCV6001F3W@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY, MMODINFO MIME-version: 1.0 Content-transfer-encoding: 7BIT Does anyone have AMBER parameters (or references to those parameters) for 1,2,5 thiadiazole? C---C // \\ // \\ N N \ / \ / \ / S Thanks in advance. Doug Douglas A. Smith Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From haney@netcom.com Wed May 25 14:43:30 1994 Received: from netcom.com for haney@netcom.com by www.ccl.net (8.6.4/930601.1506) id OAA17675; Wed, 25 May 1994 14:28:25 -0400 Received: by netcom.com (8.6.8.1/SMI-4.1/Netcom) id LAA00437; Wed, 25 May 1994 11:28:33 -0700 From: haney@netcom.com (Dr. David N. Haney) Message-Id: <199405251828.LAA00437@netcom.com> Subject: Hydrophobicity - HINT program To: CHEMISTRY@ccl.net Date: Wed, 25 May 1994 11:28:32 -0700 (PDT) Cc: haney@netcom.com (Dr. David N. Haney) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1717 Computational Chemistry Scientists: I have seen a number of queries on this forum about hydrophobicity. A new program to evaluate HYDROPHOBICITY at the atomistic level recently became available, called HINT. Thanks to Tudor-Ionel Oprea for support comments of HINT. This program is based on empirical data and hydrophobic fragment work of Hansch, Leo, Abraham, and Kellogg. The program can: calculate log P (of small molecules and proteins), score ligand/macromolecule and macromolecule/macromolecule interactions, calculate 3D HYDROPATHY (hydrophobic + hydrophilic) fields, create hydropathic complementarity maps, produce unique 3D hydropathic interaction maps, and is interfaced with InsightII, Sybyl and ChemX. If you are interested in additional information or a free trial of this software, please see the file HINT.note on the CCL archivess (infomeister) or contact me at the address below. You can find a comprehensive list of HINT functionality, the references to publications which describe HINT use, and ordering information in CCL archives. To get it via mail, send a message: select chemistry get info/software-packages/HINT.note to MAILSERV@ccl.net. This file is also available via gopher/anon.ftp/WWW from the /pub/chemistry/info/software-packages/HINT.note on www.ccl.net: gopher www.ccl.net 73 (info/software-packages/Hint.note) -- ************** David N. Haney, Ph.D. **************** * Haney Associates Phone - 619-566-1127 * * 12010 Medoc Ln. * * San Diego, CA 92131 Fax - 619-586-1481 * ************** Email - haney@netcom.com *************** From smb@smb.chem.niu.edu Wed May 25 15:42:30 1994 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.4/930601.1506) id PAA18755; Wed, 25 May 1994 15:28:22 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA23148 (5.67a/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net>); Wed, 25 May 1994 14:28:20 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net) id AA07141; Wed, 25 May 94 13:43:09 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@ccl.net) id AA20130; Wed, 25 May 94 13:43:08 -0500 Date: Wed, 25 May 94 13:43:08 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9405251843.AA20130@smb.chem.niu.edu> To: chemistry@ccl.net Subject: NIU WWW Page now available Hello all internet surfers, We would like to announce the availability of the Northern Illinois University Chemistry WWW server. This server allows for web access to all the files currently in our gopher server, with some HMTL additions. The URL for the NIU WWW is http://hackberry.chem.niu.edu:70/0/webpage.html as always, the gopher is still available at hackberry.chem.niu.edu port 70. Any comments or complaints can be sent to me. Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From boehm@mulliken.cem.msu.edu Wed May 25 15:49:58 1994 Received: from msu.edu for boehm@mulliken.cem.msu.edu by www.ccl.net (8.6.4/930601.1506) id OAA17926; Wed, 25 May 1994 14:44:48 -0400 Received: from mulliken.cem.msu.edu by msu.edu (IBM VM SMTP V2R2) with TCP; Wed, 25 May 94 14:44:25 EDT Received: by mulliken.cem.msu.edu (920330.SGI/911001.SGI) for @msu.edu:CHEMISTRY@ccl.net id AA24810; Wed, 25 May 94 14:44:32 -0400 Date: Wed, 25 May 94 14:44:32 -0400 From: boehm@mulliken.cem.msu.edu (Randy Boehm) Message-Id: <9405251844.AA24810@mulliken.cem.msu.edu> To: CHEMISTRY@ccl.net Subject: Fortran_timing Dear Collegues, I am in the midst of writing a program designed to handle molecular (i.e. O-dimensional) crystals with very large unit cells in a rather slick manner. The problem with it is that it is very slow; too slow to do the kind of testing I would like to. It's to the point now where the bottlenecks are getting hard to find so I need a better way to cope with timing. What I really want is a FORTRAN timing routine that I can stick in several routines and keep track of the total time spent in each routine regardless of how many times it may be called. What I would be happy to settle for is a FORTRAN timing routine that keeps track of the time spent in a given routine per call to that routine. The machine I have is an SGI INDIGO 4000. Any suggestions offered would be appreciated (and no don't just tell me that it would be better to use C, I already believe that.) Many Thanks, Randall C. Boehm Michigan State University COMMOC boehm@slater.cem.msu.edu From hou@agouron.com Wed May 25 15:54:23 1994 Received: from agouron.com for hou@agouron.com by www.ccl.net (8.6.4/930601.1506) id OAA18090; Wed, 25 May 1994 14:55:30 -0400 Received: from agouron.agouron.com by agouron.com via SMTP (931110.SGI/930901.SGI) for CHEMISTRY@ccl.net id AA23160; Wed, 25 May 94 11:58:22 -0700 Received: by agouron (5.64/10.0) id AA24406; Wed, 25 May 94 11:58:19 -0700 Date: Wed, 25 May 94 11:58:19 -0700 From: hou@agouron.com (Xinjun Hou) Message-Id: <9405251858.AA24406@agouron> To: CHEMISTRY@ccl.net Subject: RE:Benchmarks >I recently saw posted somewhere the benchmarks for the SGI and other >systems. I have just seen those for the new IBM systems announced >yesterday, but since I do not have the SGI ones, it is a little hard to >compare. I am particularly interested in the R4400 benchmarks (spec's, >linpac, etc) in both the Indy and the Indigo^2. It is really not appropriate to compare the R4400 with newly announced IBM POWER2 chips. I do not have SPEC value handy, but in real calculation, R4000 or R4400 is about the speed of early IBM POWER1 chip in, for example, IBM RS/6000-580. POWER2 chip is much more powerful, it should be evaluated with the upcoming SGI's "TFP" or HP's PA-7200 chips (if they ever come out -:)). HP's PA-7100 chips is in between the new and old generation of RISC chips. Xinjun C Xinjun Jason Hou hou@agouron.com C Agouron Pharmaceuticals, Inc. #include C10110000110100101101110011010100111010101101110010010000110111101110101 From fant@rocketman.ncifcrf.gov Wed May 25 16:41:13 1994 Received: from fcs280s.ncifcrf.gov for fant@rocketman.ncifcrf.gov by www.ccl.net (8.6.4/930601.1506) id QAA20831; Wed, 25 May 1994 16:25:54 -0400 Received: from rocketman.ncifcrf.gov by fcs280s.ncifcrf.gov (4.1/NCIFCRF-3.0/AWF-2.0) id AA21646; Wed, 25 May 94 16:15:44 EDT Received: by rocketman.ncifcrf.gov (920330.SGI/911001.SGI) for @fcs280s.NCIFCRF.GOV:chemistry@ccl.net id AA09417; Wed, 25 May 94 16:24:35 -0400 From: fant@rocketman.ncifcrf.gov (Andrew D. Fant) Message-Id: <9405252024.AA09417@rocketman.ncifcrf.gov> Subject: Real-Time Conference To: chemistry@ccl.net Date: Wed, 25 May 1994 16:24:35 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1442 Greetings Again: In looking over Steven Bacharach's announcement of the Electronic Computational Chemistry Conference, I had an idea that I would like to put out as a trial balloon. While I think the idea of an electronic conference is wonderful, and I am jealous that I didn't have the time to propose something like it first, I wonder how well WWW will provide for interactive discussion and feedback. I know that there can be forms support and comment fields, but this is a far cry from a non-virtual conference where the contacts and conversations are a primary reason for attending. What I would like to know, is if there is any interest in setting up a mechanism for real-time adjunct discussions to the WWW exhibitions? There are several programs that could be used to provide this degree of support. Anyway, this is not meant in any way to cast aspersions or attempt to undermine what Steven and his colleagues are doing, but just an honest attempt to see if the idea could be extended into real-time interaction. Any comments, ideas, and suggestions are welcome. And I'll don nomex underwear, as well. Andy -- Andrew D. Fant Applications Analyst fant@ncifcrf.gov NCI-Frederick Cancer Research Facility Biomedical Supercomuting Center (301)846-5764 Me?!? Have an official NCI or Dyncorp Opinion? HAH! "I'm just one too many mornings and a thousand miles behind" -- B. Dylan From smb@smb.chem.niu.edu Wed May 25 17:41:20 1994 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.4/930601.1506) id RAA21716; Wed, 25 May 1994 17:25:27 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA30282 (5.67a/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net>); Wed, 25 May 1994 16:25:26 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net) id AA07604; Wed, 25 May 94 15:40:04 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@ccl.net) id AA20474; Wed, 25 May 94 15:40:03 -0500 Date: Wed, 25 May 94 15:40:03 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9405252040.AA20474@smb.chem.niu.edu> To: chemistry@ccl.net Subject: Re: Real-Time Conference With regards to Andy Fant's recent post: > In looking over Steven Bacharach's announcement of the Electronic > Computational Chemistry Conference, I had an idea that I would like to > put out as a trial balloon. While I think the idea of an electronic > conference is wonderful, and I am jealous that I didn't have the time to > propose something like it first, I wonder how well WWW will provide for > interactive discussion and feedback. We have been concerned with this issue as well, and will provide some solution though (a) it is not real time and (b) I didn't mention it in the preliminary announcement. But here goes, in conjunction with the WWW conference, we will run a listserve for all the registrants. This listserve will distribute mail to all the registrants, and it is hoped that mail will serve as the avenue for discussion of the papers at the conference. The advantages of mail over IRC or some other real-time alternative is decreased bandwidth usage and the need for all people to be connected at the same time. While this means that there is no immeadiate give-and-take, it does allow for relatively quick responses that everyone can read and everyone can participate when their schedules allow. I am not married to this idea (though I think it is a good solution requiring minimum work for me :), I am open to any alternatives. Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From doherty@msc.edu Wed May 25 18:41:13 1994 Received: from noc.msc.edu for doherty@msc.edu by www.ccl.net (8.6.4/930601.1506) id SAA22700; Wed, 25 May 1994 18:09:38 -0400 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA22563; Wed, 25 May 94 17:09:28 -0500 Received: from mac3.msc.edu by uh.msc.edu (5.65/MSC/v3.1r(920220)) id AA11522; Wed, 25 May 94 17:09:34 -0500 Message-Id: <9405252209.AA11522@uh.msc.edu> X-Sender: doherty@uh.msc.edu Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 25 May 1994 17:09:35 -0600 To: fant@rocketman.ncifcrf.gov (Andrew D. Fant), chemistry@ccl.net From: doherty@msc.edu (David C. Doherty) Subject: Re: CCL:Real-Time Conference At 4:24 PM 5/25/94 -0400, Andrew D. Fant wrote: >...I wonder how well WWW will provide for >interactive discussion and feedback. I know that there can be forms support >and comment fields, but this is a far cry from a non-virtual conference where >the contacts and conversations are a primary reason for attending. What I >would like to know, is if there is any interest in setting up a mechanism >for real-time adjunct discussions to the WWW exhibitions? There are several >programs that could be used to provide this degree of support. How about: 1. Program, abstracts, supplementary materials (figures, movies...) served up by a WWW server. 2. Live video of speakers (assuming that they exist in this scenario) broadcast over MBONE (WWW94 is apparently doing this). 3. An IRC (Internet Relay Chat) session for questions and discussion for people who are remote. I believe that there is some sort of moderator capability in IRC, so the moderator of the session could (somehow) moderate the discussion. In other words, (as I think Andy implied) we needn't limit ourselves to just WWW tools (Mosaic, httpd, etc.), but should take advantage of several internet "media", each of which specializes in a certain aspect of the process. In principle, a live conference could be strictly virtual (ie, replace the speakers with text or pre-recorded video), but the logisitics are somewhat problematic ("Ok, everyone read paper three now." "Everyone done?"). Of course, this all presupposes my ability to stay awake to virtually attend a conference physically hosted in Australia (if only the world were flat and the sun immobile). My $0.02. Dave Doherty --- David C. Doherty Minnesota Supercomputer Center, Inc. doherty@msc.edu