From ipcakc@vigyan.iisc.ernet.in Tue Aug 2 10:13:28 1994 Received: from relay1.UU.NET for ipcakc@vigyan.iisc.ernet.in by infomeister (8.6.9/930601.1506) id JAA25804; Tue, 2 Aug 1994 09:16:31 GMT From: Received: from iisc.ernet.in by relay1.UU.NET with SMTP id QQxber19468; Tue, 2 Aug 1994 05:21:55 -0400 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA00356; Tue, 2 Aug 94 14:38:29 EDT Received: by vigyan.iisc.ernet.in (smail2.3) id AA05837; 2 Aug 94 13:38:51 EST (Tue) To: CHEMISTRY@ccl.net Subject: isomerisation Date: 2 Aug 94 13:38:51 EST (Tue) Message-Id: <9408021338.AA05837@vigyan.iisc.ernet.in> Anyone please post a reference (either theoretical or experimental) regarding the isomerisation of HCN ---> HNC to the following address ipcakc@ipc.iisc.ernet.in Thanks in advance, Deb. From smb@smb.chem.niu.edu Tue Aug 2 14:13:30 1994 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by infomeister (8.6.9/930601.1506) id NAA29392; Tue, 2 Aug 1994 13:53:11 GMT Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA04202 (5.67a/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net>); Tue, 2 Aug 1994 08:58:39 -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 AA02845; Tue, 2 Aug 94 08:27:02 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@ccl.net) id AA17296; Tue, 2 Aug 94 08:27:01 -0500 Date: Tue, 2 Aug 94 08:27:01 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9408021327.AA17296@smb.chem.niu.edu> To: chemistry@ccl.net Subject: ECCC Proceedings on CDROM? Hello Chem-netters, The Scientific Organizing Committee of the Electronic Computational Chemistry Conference is contemplating publishing the proceedings of the conference. The option we feel is most suitable is publishing a CDROM containing the papers and discussions with a web viewer. Chemical Abstracts is very interested in this idea and is disposed towards abstracting the papers in the CDROM. We are interested in getting feedback for the computational community towards this idea. If the proceedings are to be published in this fashion, would that make you more willing (interested) in presenting a paper at the conference? Would you be willing to review the papers? Are you interested in purchasing the CDROM, assuming the cost is about $70 or less? Would you recommend that your library purchase a copy? Your responses are in no way a commitment to do anything, i.e. just because you say you would purchase a CDROM does not mean that we are expecting you to do that when the CD's become available. Respond to the List or directly to me. I am interested in generating some discussion on this matter, particularly what people think about papers published on CDROM. Thanks Steve PS. Information on the Conference can be obtained by 1) gopher to hackberry.chem.niu.edu port 70 2) WWW to URL: htpp://hackberry.chem.niu.edu:70/0/ECCCinformation.html 3) anon ftp to hackberry.chem.niu.edu and get /pub/ECCCinformation.txt 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 h.rzepa@ic.ac.uk Tue Aug 2 15:13:32 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by infomeister (8.6.9/930601.1506) id OAA00856; Tue, 2 Aug 1994 14:57:23 GMT Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <28893-0@punch.ic.ac.uk>; Tue, 2 Aug 1994 16:00:30 +0100 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA12658; Tue, 2 Aug 94 16:03:20 +0100 Message-Id: <9408021503.AA12658@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 2 Aug 1994 16:01:23 +0100 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) (Rzepa,Henry) Subject: chemical MIME types: Global usage? Cc: Ben Whitaker , Murray-Rust Dr P I have heard indirectly that there may be about 7-8 sites around the world which are marking e.g. pdb and other types of chemical files with the MIME type chemical/x-pdb (the x indicating a proposed rather than ratified standard). Our Internet draft on this subject will expire in October, and will then have to be replaced by a so called RFC, which is the preamble to full ratification. In order to make as strong a case as possible to the appropriate committees, I would like to know who has already adopted the standard (for example the NIH). If anyone knows of such support, either because they actually implemented it, or have visited e.g. a WWW site that supports it, please let me know. [you will know they support it if your mailcap entry reads chjemical/x-pdb and your viewer fires up automatically if you click on a pdb file] I am also aware that a number of sites support e.g. image/x-pdb as an alternative. I also gather that another of our proposed types, namely chemical/x-smiles might be in use. Anyone heard of this? [I understand there are actually THREE SMILES definitions; I wonder how we might differentiate?] Finally, the NMR community has asked whether there would be any consensus on a common format for transporting raw FID and other information? It seems as if all is proprietary in this area, unlike e.g. crystallography. If all this is mumbo-jumbo to you, then visit http://www.ch.ic.ac.uk/chemical_mime.html for further details. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.02, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804 World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From pettsj@visigoth.demon.co.uk Tue Aug 2 17:13:40 1994 Received: from post.demon.co.uk for pettsj@visigoth.demon.co.uk by infomeister (8.6.9/930601.1506) id QAA03180; Tue, 2 Aug 1994 16:33:54 GMT Received: from visigoth.demon.co.uk by post.demon.co.uk id aa28877; 2 Aug 94 16:33 GMT-60:00 X-Sender: (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 2 Aug 1994 16:35:23 +0000 To: chemistry@ccl.net From: James Petts Subject: Theoretical studies of zinc chelation? Message-ID: <9408021633.aa28877@post.demon.co.uk> Title says it all really. Does anybody have any pointers to the subject? -- === James Petts === From kauppm@CHIMCN.UMontreal.CA Tue Aug 2 17:19:23 1994 Received: from condor.CC.UMontreal.CA for kauppm@CHIMCN.UMontreal.CA by infomeister (8.6.9/930601.1506) id QAA02831; Tue, 2 Aug 1994 16:18:38 GMT Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA06431 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Tue, 2 Aug 1994 12:23:25 -0400 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA09910; Tue, 2 Aug 94 12:22:21 -0400 From: kauppm@CHIMCN.UMontreal.CA (Kaupp Martin) Message-Id: <9408021622.AA09910@chims1.CHIMCN.UMontreal.CA> Subject: compilations of NMR data for organometallics To: CHEMISTRY@ccl.net Date: Tue, 2 Aug 1994 12:22:21 -0400 (EDT) Cc: kauppm@CHIMCN.UMontreal.CA Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1980 Dear netters, We have embarked on a project of calculating ligand NMR chemical shifts for organometallics "ab initio" using density functional techniques. Right now, we are in the process of validation of the method, i.e. calculating a reasonably large number of molecules to see how good our method works. Up to now, we have mainly looked into 13C shifts, taken largely from B.E. Mann, B.E. Taylor "13C NMR data for organometallic compounds", 1981. Is anyone aware of more recent compilations? Apart from 13C data, I'm also looking for 1H, 31P, 19F data, possibly also N and O or the metal itself. In particular, we need relatively small molecules (e.g. mononuclear carbonyl-, methyl or cyano-complexes, etc.) to be able to check as many species as possible with our computational resources. Knowledge of structural data (gas-phase or X-ray structure) would be nice but is not mandatory. It doesn't matter whether the metal is from the first, second or third TM row, or a heavy main group metal. Apart from shifts, coupling constants would certainly also be of interest to us. One particularly important set of data would be 1H-data of classical or nonclassical transition metal hydrides. We would be very grateful to anybody who could point us to recent compilations of such NMR data. Please mail to me. If I get sufficient response, I'll summarize to the net. Regards, Martin Kaupp ************************************************************ * Dr. Martin Kaupp * * Departement de chimie * * Universite de Montreal Fax (514) 343-2468 * * C.P. 6128, Succ. A * * Montreal, Quebec H3C 3J7 * * Canada * * email kauppm@chims1.chimcn.umontreal.ca * ************************************************************ From wriggers@lisboa.ks.uiuc.edu Tue Aug 2 16:21:35 1994 Received: from lisboa.ks.uiuc.edu for wriggers@lisboa.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id PAA00434; Tue, 2 Aug 1994 15:39:16 -0400 Received: by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA10565; Tue, 2 Aug 94 14:44:41 -0500 Date: Tue, 2 Aug 94 14:44:41 -0500 From: Willy Wriggers Message-Id: <9408021944.AA10565@lisboa.ks.uiuc.edu> Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: Comp-Chem-List Subject: Parameters for ADP / ATP Reply-To: Willy Wriggers Hi all, I am looking for parameters (partial charges, van-der Waals) for ADP and ATP. Anybody out there who ever did molecular dynamics / minimization with them? Please reply to wriggers@uiuc.edu and also please tell me the force-field the parameters are compatible with. Best wishes, Willy Wriggers ___________________________________________ Beckman Institute and Department of Physics University of Illinois at Urbana-Champaign 405 North Mathews Avenue Urbana, IL, 61801, USA Telephone (217) 244-2905 Telefax (217) 244-6078 e-mail wriggers@uiuc.edu