From ccl@www.ccl.net Fri May 23 06:44:12 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id GAA20204; Fri, 23 May 1997 06:33:43 -0400 (EDT) Received: from wchd18.chemie.uni-wuerzburg.de for claessen@wchd18.chemie.uni-wuerzburg.de by bedrock.ccl.net (8.8.3/950822.1) id GAA08194; Fri, 23 May 1997 06:33:43 -0400 (EDT) Received: from claessen (wex041.extern.uni-wuerzburg.de [132.187.248.41]) by wchd18.chemie.uni-wuerzburg.de (8.6.9/8.6.9) with SMTP id UAA30362; Fri, 23 May 1997 20:01:18 +0200 Message-Id: <199705231801.UAA30362@wchd18.chemie.uni-wuerzburg.de> Comments: Authenticated sender is From: "Rolf Claessen" To: chemconf@umdd.umd.edu, CHEMED-L@UWF.EDU, chemistry@ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, CICOURSE@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu, ysn@crow-t-robot.stanford.edu Date: Fri, 23 May 1997 12:32:31 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Fulltext Search Reply-to: s101264@stud-mail.uni-wuerzburg.de Priority: normal X-mailer: Pegasus Mail for Win32 (v2.52) Fulltext Search at the Rolf Claessen's Chemistry Index available http://www.geocities.com/Tokyo/5243/search_en.htm (Fulltext - Search) http://www.geocities.com/Tokyo/5243home_en.htm (Main Index) Yours Rolf Claessen Rolf Claessen University of Wuerzburg http://www.geocities.com/Tokyo/5243 s101264@stud-mail.uni-wuerzburg.de Tel. +49 931 701814 From peter@cherwell.com Fri May 23 10:44:20 1997 Received: from cherwell.com for peter@cherwell.com by www.ccl.net (8.8.3/950822.1) id KAA21562; Fri, 23 May 1997 10:24:11 -0400 (EDT) Received: from mersey.cherwell.com by cherwell.com (4.1/SMI-4.1) id AA03864; Fri, 23 May 97 15:24:34 BST Message-Id: <3.0.1.32.19970523151542.007da6c0@cherwell.com> X-Sender: peter@cherwell.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 23 May 1997 15:15:42 +0100 To: chemistry@www.ccl.net From: Peter Tebbutt Subject: ChemSymphony version 2.1 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Cherwell Sientific Publishing is pleased to announce a new version of ChemSymphony is now available for beta testing and we are looking for additional testers. Also on the test site we have a alpha version of a web based drawing tool which generates structures and SMILES strings and we are interested in having suggestions from chemists on this tool. We are also looking to collaborate with database providers who might wish to offer a www-based service using input from ChemSymphony. The version may be viewed at http://www.cherwell.com/csbeta Peter Tebbutt ----------------------------------------------------------- Peter Tebbutt | e-mail: peter@cherwell.com Development Support | Tel: +44 (0)1865 784812 Cherwell Scientific Publishing| Fax: +44(0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com ----------------------------------------------------------- Check Out ChemSymphony - rated top 1% Java applet by JARS http://www.cherwell.com/chemsymphony ----------------------------------------------------------- From zuilhof@Sg1.OC.WAU.NL Fri May 23 12:44:16 1997 Received: from net.wau.nl for zuilhof@Sg1.OC.WAU.NL by www.ccl.net (8.8.3/950822.1) id MAA22423; Fri, 23 May 1997 12:25:52 -0400 (EDT) Received: from SG1.OC.WAU.NL by NET.WAU.NL (PMDF V5.1-7 #17095) with SMTP id <01IJ7VX2CYEK00K522@NET.WAU.NL> for CHEMISTRY@www.ccl.net; Fri, 23 May 1997 18:29:57 GMT +0100 Received: from [137.224.136.38] by SG1.OC.WAU.NL via SMTP (931110.SGI/930416.SGI) for @Net.WAU.NL:CHEMISTRY@www.ccl.net id AA14859; Fri, 23 May 1997 18:25:48 +0200 Date: Fri, 23 May 1997 18:26:28 +0100 From: zuilhof@Sg1.OC.WAU.NL (Han Zuilhof) Subject: use of CCL To: CHEMISTRY@www.ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Dear CCL'ers, In the discussion about the use of CCL as a Gaussian hotline several things can be added. First, Gaussian is a very frequently used program with tons of rarely used options that are useful for a small audience. I LOVE discussions of this type of problems on CCL, because it often is about problems that I haven't heard/thought about before, and that appear to be relevant for my own research a long time (up to years) later. Detailed stuff about the use of IOp's I've frequently picked up from (the archives of) CCL. I would pity it if that would stop. For qunatum chemistry Gaussian is used a lot -> cut out those Gaussian discussions, and CCL would be (significantly) less interesting to me. Second, a lot of the stuff on CCL is not directly interesting to me and my research group, but points to issues that people are interested in. In this way I can via -sometimes pretty detailed- CCL questions find out about issues that are not very-well described in the literature yet. This concerns in my case a lot of MM and MD work, but for others perhaps QM work, and the most frequently used program (by far) is still Gaussian. By use of filters (automatic or just fast reading what a message is about) it doesn't bother me at all if discussions are detailed in areas which do not have my interest at all or 90% of the time. Finally, several remarks have been made by contributors that the Gaussian support is unworthy of a market-leader company. A detailed description of the meaning of all IOp-commands would be very useful for a LOT of people. I hope Wavefunction, SemiChem, Hyperchem, Q-Chem, Schrodinger, etc. are listening to the discussion: combine your service with the flexibility of G94, and many people's money can be yours! With best regards, Han ********************************************************************* Han Zuilhof * E-mail: zuilhof@sg1.oc.wau.nl Dept. of Organic Chemistry * FAX : 31-317-484914 Wageningen Agricultural University * phone : 31-317-482367 P.O. Box 8026 * 6700 EG Wageningen * The Netherlands * "Excite a photochemist!" ********************************************************************* From hxt10@po.cwru.edu Fri May 23 13:44:26 1997 Received: from babar.INS.CWRU.Edu for hxt10@po.cwru.edu by www.ccl.net (8.8.3/950822.1) id NAA22901; Fri, 23 May 1997 13:29:23 -0400 (EDT) Received: from Silver.cwru.edu (dialin081.REMOTE.CWRU.Edu [129.22.220.81]) by babar.INS.CWRU.Edu with ESMTP (8.7.6+cwru/CWRU-3.0) id NAA09851; Fri, 23 May 1997 13:29:17 -0400 (EDT) (from hxt10@po.cwru.edu for ) Message-Id: <199705231729.NAA09851@babar.INS.CWRU.Edu> From: "Hui-Hsu (Gavin) Tsai" To: Subject: Fw: summary for another type of discussion in CCL Date: Fri, 23 May 1997 13:30:25 -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 ---------- > From: Hui-Hsu (Gavin) Tsai > To: CHEMISTRY@www.ccl.net > Subject: summary for another type of discussion in CCL > Date: Thursday, May 22, 1997 6:13 PM > > 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 > > > > > From dew01@xray5.chem.louisville.edu Fri May 23 15:49:55 1997 Received: from xray5.chem.louisville.edu for dew01@xray5.chem.louisville.edu by www.ccl.net (8.8.3/950822.1) id PAA23441; Fri, 23 May 1997 15:00:30 -0400 (EDT) Received: (from dew01@localhost) by xray5.chem.louisville.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id PAA28388 for chemistry@www.ccl.net; Fri, 23 May 1997 15:04:04 -0400 Date: Fri, 23 May 1997 15:04:04 -0400 From: dew01@xray5.chem.louisville.edu (Donald E. Williams) Message-Id: <199705231904.PAA28388@xray5.chem.louisville.edu> Apparently-To: chemistry@www.ccl.net NEW FORCE FIELD DEVELOPMENT SOFTWARE AVAILABLE Program nbp (for nonbonded potentials) is a software tool which derives an optimized force field from molecular crystal and/or molecular cluster data. Customized force fields can be developed and optimized from any training set of data. Nonbonded potential functions can be of either the (exp-6-1) or (n-6-1) type, including the possibility of non-atomic sites. A given element may be subdivided into several potential types. Input to the program is a set of any number of structures encoded in the mpa/mpg (molecular packing analysis/molecular packing graphics) format. The force field can also be scaled to one or more energies such as heats of sublimation or heats of association. For further information contact: Dr. Donald E. Williams Department of Chemistry University of Louisville Louisville, KY 40292 USA email: dew01@xray5.chem.louisville.edu From jlye@tx.ncsu.edu Fri May 23 19:44:20 1997 Received: from ds10.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id SAA24514; Fri, 23 May 1997 18:57:38 -0400 (EDT) Received: by ds10.tx.ncsu.edu (5.65/Eos/C-U-09Sep93) id AA04766; Fri, 23 May 1997 18:57:34 -0400 From: "Jason Lye" Message-Id: <9705231857.ZM4764@unity.ncsu.edu> Date: Fri, 23 May 1997 18:57:16 -0400 X-Mailer: Z-Mail (3.2.1 15feb95) To: chemistry@www.ccl.net, cache@pacificu.edu Subject: Phenolic Acidity Cc: Harold_Freeman@ncsu.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear All, Thank you to Artem Masunov, Wolfgang Sauer, and Yong Haung who replied to my question about how to estimate the acidity of photoexcited phenolic compounds using CAChe MOPAC. The answer was simple enough for me to slap my forehead and say "Of course!" It was suggested that I calculate the SCF energy of the phenate and phenol using AM1 or PM3 and then calculate the heat of ionization from the equation PhOH -> PhO(-) + H(+) where the heat of formation of H(+) is 365.67 kcal/mol. COSMO can be used if the solution acidity is required. Now, could someone please let me know how the heat of formation of the proton was obtained? Thanks once again for your help. Jason -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Lifes' cheap, but North Carolina State University, | the accessories will kill you!" Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________