From chpajt@bath.ac.uk Wed Jun 19 03:55:03 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.5/950822.1) id DAA08849; Wed, 19 Jun 1996 03:33:49 -0400 (EDT) Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Wed, 19 Jun 1996 08:33:36 +0100 Date: Wed, 19 Jun 1996 08:33:28 +0100 (BST) From: A J Turner To: chemistry@www.ccl.net cc: I H Williams , S Firth-Clark Subject: TIP3P - answered. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thank you all for you help in this matter. I have had a few interesting answers, and will summerise them to the list. The problem in my case is due to a simple boo-boo on my part. INBFRQ 0 - will cause failure, unless your CUTNB > maxdist - where maxdist is the maximum distanbce between to atoms in the simulation. The responces along the lines of, IP3P does not have VDW etc, are not born out by experiace in this example, as with the hueristic testing of updating the non-bonded list, the simulation produces good results. Once again thanks Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From beck@organik.uni-erlangen.de Wed Jun 19 04:55:05 1996 Received: from faui45.informatik.uni-erlangen.de for beck@organik.uni-erlangen.de by www.ccl.net (8.7.5/950822.1) id EAA09000; Wed, 19 Jun 1996 04:10:34 -0400 (EDT) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with ESMTP id KAA26457 (8.6.12/7.4g-FAU); for ; Wed, 19 Jun 1996 10:10:10 +0200 Received: (from beck@localhost) by organik.uni-erlangen.de id KAA17164 (8.6.12/7.4f-FAU); for CHEMISTRY@www.ccl.net; Wed, 19 Jun 1996 10:10:04 +0200 Date: Wed, 19 Jun 1996 10:10:04 +0200 From: Bernd Beck Message-Id: <199606190810.KAA17164@derioc1.organik.uni-erlangen.de> To: CHEMISTRY@www.ccl.net Subject: hyperpolarizabilities with MOPAC7 Dear netters, I want to do some calculations on hyperpolarizabilities using MOPAC7. Using the keyword POLAR I got alpha,beta and gamma values for three different excitation energies. At the moment I am not sure about the units of this values. I guess these values are in atomic units. Is this right? If these values are in a.u. I need the conversion factors to the standard esu units or to the SI units. The second question is about the different methods to calculate beta(SHG). There is a iterative and a static procedure. Both give nearly the the same values for beta, but the iterative solution takes much more cpu time. What is the advantage of the iterative solution? From ch_s534@crystal.kingston.ac.uk Wed Jun 19 05:11:30 1996 Received: from mercury.kingston.ac.uk for ch_s534@crystal.kingston.ac.uk by www.ccl.net (8.7.5/950822.1) id EAA09120; Wed, 19 Jun 1996 04:48:20 -0400 (EDT) Received: from crystal.kingston.ac.uk (actually crystal.king.ac.uk) by mercury with SMTP (PP); Wed, 19 Jun 1996 09:38:08 +0100 Received: from CRYSTAL/SpoolDir by crystal.kingston.ac.uk (Mercury 1.21); 19 Jun 96 09:37:55 GMT Received: from SpoolDir by CRYSTAL (Mercury 1.21); 19 Jun 96 09:37:40 GMT From: Sabbir Ahmed Organization: Kingston University (Science) To: chemistry@www.ccl.net Date: Wed, 19 Jun 1996 09:37:38 GMT0BST Subject: New Electronic Medicinal Chemistry Journal (EMCJ) Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: Dear Netters, This is a call for papers for a new peer reviewed electronic journal for Medicinal Chemistry called 'Electronic Medicinal Chemistry Journal'. Area of coverage : Medicinal chemistry in its broadest meaning. Audience : Medicinal chemists, pharmacologists, pharmacists and biochemists. Aims: The Electronic Medicinal Chemistry Journal (EMCJ) will aim to focus on the relationship of chemistry to biological/pharmacological activity. The journal will publish original research on : organic synthesis; the correlation of chemical/molecular structure with biological activity; drug design and synthesis of novel medicinal agents; drug targeting; physiochemical studies of biologically active compounds that demonstrate their mode of action; molecular aspects of drug metabolism; theoretical studies which increase the understanding of molecular aspects of biochemical processes. The most important feature of this electronic format is its rapid dissemination of major advances in medicinal chemistry (turn around time is aimed to be one month from submission date). In addition to research findings, EMCJ will invite papers from eminent workers within specified fields to review their area of expertise and to comment on future direction for research, where appropriate, a full edition will be devoted to a single area of research. The web site for the journal (and further information) can be found at : http://www.electronicjournals.co.uk (UK and Europe) http://www.he.net/~proton The reviewers panel is at present being established and anyone keen to be a reviewer should contact the editor-in-chief directly (via the website, or CH_S534@kingston.ac.uk). Kind regards Sabbir Ahmed Dr. Sabbir Ahmed School of Applied Chemistry Kingston University Penrhyn Road Kingston upon Thames Kingston Surrey, KT1 2EE United Kingdom Tele. : +44 (0)181 547 2000 ext. 2433 Fax. : +44 (0)181 547 7562 E-mail : CH_S534@KINGSTON.AC.UK From segalemb@usp.br Wed Jun 19 09:55:06 1996 Received: from spider.usp.br for segalemb@usp.br by www.ccl.net (8.7.5/950822.1) id JAA09902; Wed, 19 Jun 1996 09:38:22 -0400 (EDT) Received: from galembeck.ffclrp.usp.br ([143.107.194.43]) by spider.usp.br (8.6.10/SPIDER-CCE2.0) id KAA108535 Message-ID: <31C7F5B0.5A41@usp.br> Date: Wed, 19 Jun 1996 10:42:24 -0200 From: Sérgio Emanuel Galembeck Organization: Departamento de Química-FFCLRP-USP X-Mailer: Mozilla 2.01 (Win95; I) MIME-Version: 1.0 To: Computational Chemistry List Subject: Q: ESP and reactivities. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, I hear that electrostatic potentials, or its extrema, can be used to predict the site of electrophic/nucleophilic reativities of a molecule. Are there recent work about this topic? I'd like to know if there are some recent work, or pointers about the prediction of reactivities by electronic structure parameters, like frontier orbitals. Thanks, Sergio Emanuel Galembeck From MUEM@iuct.fhg.de Wed Jun 19 10:55:09 1996 Received: from fhg.de for MUEM@iuct.fhg.de by www.ccl.net (8.7.5/950822.1) id KAA09976; Wed, 19 Jun 1996 10:03:14 -0400 (EDT) From: Received: by fhg (fhg.de) with PRESMTP; Wed, 19 Jun 96 16:00:58 +0200 from FHG-GATEWAY X-Env: (fhg.de) MUEM@iuct.fhg.de -> chemistry@www.ccl.net Date: Wed, 19 Jun 96 16:00:14 +0200 Received: by fhg (fhg.de) with PSI; Wed, 19 Jun 96 16:00:14 +0200 from 45297290070 Message-Id: <9606191400.AA17931@fhg.de> To: Subject: DIF-Formate ? Hi, yes, I know, it has nothing to do with quantum chemistry, but does anyone know where to find the description of DIF (data interchange format) ? Martin *----------------------------------------------------------------------------- * Dr. Martin Mueller * Fraunhofer-Institute for Environmental Chemistry and Ecotoxicology * (Dep.: Environmental Information and Evaluation Systems) * Postfach 1260 * D-57377 Schmallenberg * Germany * Phone: *49-2972-302 227 FAX: *49-2972-302 319 email: muem@iuct.fhg.de *-----------------------------------------------------------------------------