From oxcryo@oxcryo.demon.co.uk Tue Jul 23 07:15:54 1996 Received: from relay-5.mail.demon.net for oxcryo@oxcryo.demon.co.uk by www.ccl.net (8.7.5/950822.1) id GAA20761; Tue, 23 Jul 1996 06:59:21 -0400 (EDT) Received: from post.demon.co.uk by relay-5.mail.demon.net id ep06537; 23 Jul 96 10:05 +0100 Received: from oxcryo.demon.co.uk ([158.152.23.170]) by relay-3.mail.demon.net id aa26267; 23 Jul 96 9:46 +0100 Received: from oxcryo.demon.co.uk by oxcryo.demon.co.uk with SMTP id AA838111591 ; Tue, 23 Jul 96 09:46:31 +0100 Received: by oxcryo.demon.co.uk with Microsoft Mail id <01BB787B.D3921F60@oxcryo.demon.co.uk>; Tue, 23 Jul 1996 09:46:30 +-100 Message-ID: <01BB787B.D3921F60@oxcryo.demon.co.uk> From: Oxford Cryosystems To: "'Computational Chemistry'" Subject: Crystallographic Software Date: Tue, 23 Jul 1996 09:29:36 +-100 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear CCL Oxford Cryosystems announces the launch of a revolutionary new software = tool kit for research and teaching involving crystallography. = Crystallographica is much more than just a crystal structure drawing = package. Its unique feature is a specially extended Pascal interpreter, = which gives it an unparalleled degree of flexibility and makes it ideal = for non-standard research problems. This flexibility, combined with its = friendly user interface and built-in crystallographic knowledge, means = that Crystallographica is also the perfect teaching aid. Crystallographica runs on IBM PC compatible machines running Windows 3.1 = or 95. Briefly, its main features are: * Integrated Pascal interpreter with extensive library of = crystallographic routines. * Structures may be saved in VRML format, providing stunning graphics = on any computer with a VRML Viewer. * Crystal structure drawing. * Powder diffraction pattern simulation. * Powerful (x,y) graphing. * Databases holding relevant physical properties of elements, ionic = species and nuclear isotopes. * Import / export of Crystallographic Information Files and Shelxl .ins = and .res files. * Sophisticated MS-Windows Multiple Document Interface with = user-friendly dialogs for crystal properties. * Comprehensive on-line help including tutorial guide. More information, including a down-loadable demonstration version, is = available at our Web page (http://www.demon.co.uk/oxcryo/cgraph.html). Best regards Richard L Glazer *************************************************************************= ****************** Oxford Cryosystems 3 Blenheim Office Park Lower Road Long Hanborough Oxford OX8 8LN United Kingdom Tel: +44 1993 883488 Fax: +44 1993 883988 Email: oxcryo@oxcryo.demon.co.uk URL: = http://www.demon.co.uk/oxcryo/ *************************************************************************= ****************** From Darren.Andrews@man.ac.uk Tue Jul 23 08:15:54 1996 Received: from nessie.mcc.ac.uk for Darren.Andrews@man.ac.uk by www.ccl.net (8.7.5/950822.1) id HAA20854; Tue, 23 Jul 1996 07:22:42 -0400 (EDT) Received: from [129.11.12.108] (actually 129.11.12.108) by nessie.mcc.ac.uk with SMTP (PP); Tue, 23 Jul 1996 12:22:33 +0100 X-Sender: mbcdpa@130.88.200.20 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 23 Jul 1996 12:25:23 +0100 To: chemistry@www.ccl.net From: Darren.Andrews@man.ac.uk (Darren Andrews) Subject: Manual for Cadpac Does anyone know where I can get a copy of the current CadPac manual? I've tried Roger Amos but with no reply. Darren Andrews. University of Leeds, School of Chemistry, Leeds. LS2 9JT. England. Darren.Andrews@man.ac.uk Tel: 0113 233 6469. Fax: 0113 233 6565. From alanc@ccl.net Tue Jul 23 15:15:56 1996 Received: from bedrock.ccl.net for alanc@ccl.net by www.ccl.net (8.7.5/950822.1) id OAA23010; Tue, 23 Jul 1996 14:18:07 -0400 (EDT) Received: from aiko.ccl.net for alanc@ccl.net by bedrock.ccl.net (8.7.5/950822.1) id OAA08423; Tue, 23 Jul 1996 14:18:06 -0400 (EDT) From: Alan Chalker Received: for alanc@ccl.net by aiko.ccl.net (8.6.10/920428.1525) id OAA04499; Tue, 23 Jul 1996 14:18:04 -0400 Date: Tue, 23 Jul 1996 14:18:04 -0400 Message-Id: <199607231818.OAA04499@aiko.ccl.net> To: chemistry@www.ccl.net Subject: UFF > Peter: > > I just got notification from the automated current awareness WWWeb utility > at Amazon Books (http://www.amazon.com/) about a soon-to-publish book by Rappe > and Casewit which is very likely concerned to some extent with Rappe's > Universal Force Field: > ---------------------------------------------- > "Molecular Mechanics Across Chemistry," by Anthony K. Rappe , Carla J. Casewit > > Hardcover > Price information not available. > Published by Univ Science Books > Publication date: August 1996 > ISBN: 0935702776 > > Not Yet Available: > ---------------------------------------------- > This information (and capability of ordering) is found at: > > http://www.amazon.com/exec/obidos/ISBN=0935702776 > > I've seen Rappe give talks on the subject at some recent ACS meetings. > Some authors are referring to Halgren's new Merck Molecular Force Field > (MMFF94) as a/the UFF. There are also references to UFF which concern the > "Universality of Free Fall" in the study of interplanetary matter, and to > Urea-Formaldehyde Fertilizer, both of which are probably of little interest. > Following are a few recent references which I believe are specifically > concerned with Rappe's UFF. > > Anal. Sci. Technol. (1995), 8(4), 519-27. [Chem. Abstr. 124:305980] > Macromolecules (1995), 28(22), 7370-5. [Chem. Abstr. 123 229465] > J. Am. Chem. Soc. (1995), 117(23), 6194-8. [Chem. Abstr. 123 55409] > J. Mol. Struct. (1994), 323(1-3), 93-101. [Chem. Abstr. 121 120549] > Inorg. Chim. Acta (1993), 213(1-2), 319-24. [Chem. Abstr. 120 4998] > Inorg. Chem. (1993), 32(16), 3438-50. [Chem. Abstr. 119 80553] > > Hope this helps. > > Matthew F. Schlecht > DuPont Agricultural Products > Newark, DE 19714-0030 USA > schlecmf@esvax.dnet.dupont.com > From schrecke@zinc.chem.ucalgary.ca Tue Jul 23 21:16:00 1996 Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by www.ccl.net (8.7.5/950822.1) id UAA24534; Tue, 23 Jul 1996 20:50:47 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA22527; Tue, 23 Jul 1996 18:33:35 -0600 Message-Id: <9607240033.AA22527@zinc.chem.ucalgary.ca> Subject: ESR g-tensor To: chemistry@www.ccl.net Date: Tue, 23 Jul 1996 18:33:33 -0600 (MDT) Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) Organization: Department of Chemistry, University of Calgary X-Mailer: ELM [version 2.4 PL23] Content-Type: text Hi everybody, I am looking for references to calculations of the EPR (or ESR, if you wish) g-tensor. I know that semi-empirical calculations of this property have been around for a while, and I know some examples (e.g., in the textbook on EPR by Abragam and Bleaney: Electron paramagnetic resonance of transition ions, A. Abragam and B. Bleaney. - Oxford : Clarendon Press, 1970.) I would like to see a review paper on such calculations, if there is any. Also interesting would be the original references of such implementations. Further, I know of some ab initio calculations of the g-tensor, but not very many (e.g., G. Lushington et al., Zeitschrift fur Physik. D, 1996 v 36, p. 301 IJQC, 1995 v 55, p. 377). A few more calculations are cited in G. Lushington's thesis, most of them pre-1980. Are there other references, in particular newer ones? Thank you very much! Yours, Georg P.S. I will summarize to the net as usual, if I get any responses. -- ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From hayden@chemcomp.com Tue Jul 23 23:16:00 1996 Received: from smtp.total.net for hayden@chemcomp.com by www.ccl.net (8.7.5/950822.1) id XAA24784; Tue, 23 Jul 1996 23:08:27 -0400 (EDT) Received: from LOCALNAME (ppp-09b12.mtl.total.net [205.236.85.218]) by smtp.total.net (8.7.5/8.7.3) with SMTP id XAA03307 for ; Tue, 23 Jul 1996 23:08:17 -0400 (EDT) Message-ID: <31F5BFC9.692A@chemcomp.com> Date: Tue, 23 Jul 1996 23:16:41 -0700 From: William Hayden Organization: Chemical Computing Group X-Mailer: Mozilla 2.02E-KIT (Win16; U) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Computational Chemistry Research Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit We are currently developing molecular modeling software aimed primarily at users of SGI & Sun. In order to fine tune our efforts and to gain a better understanding of the market dynamics we are conducting a telephone survey of computational chemists. The survey covers such areas as: - strengths and weaknesses of the software presently used - primary areas of focus (e.g. Protein or small molecules, QSAR, Homology, etc.) - feelings towards trends in the industry - primary reference sources (e.g. journals, web sites, etc) We would like to talk to as many individuals as possible in order to get a clear "snapshot" of the industry. Anyone interested in participating in the survey can contact us at: hayden@chemcomp.com Please leave us: - your name, - firm/institution you are with, - phone number and - best time to reach you. Thank you very much for your assistance. Bill Hayden Chemical Computing Group hayden@chemcomp.com