From Patrick.Bultinck@rug.ac.be Wed Nov 10 03:48:50 1993 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.1/930601.1506) id DAA07746; Wed, 10 Nov 1993 03:14:26 -0500 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA15875 (5.65c/IDA-1.4.4 for ); Wed, 10 Nov 1993 09:13:42 +0100 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA15206; Wed, 10 Nov 93 09:11:16 +0100 Date: Wed, 10 Nov 1993 08:56:26 +0100 (MET) From: Patrick Bultinck Subject: MM parameters/macrocycles ??? To: CHEMISTRY@ccl.net Cc: Patrick.Bultinck@rug.ac.be Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 1472 Dear Netters, On Nov. 24th. I will have to pass a test to see if I get a scholar-ship for the next year of my doctoral research. I am now going to start performing ab initio calculations involving complexes formed between some alkaline-earth metal ions and some crown structures and macrocycles. In my project paper I referred to molecular mechanics as the most widely used (but non-quantumchemical) method to computationaly study these compounds. I have found some articles in which was stated that a major problem with MM is that the method is only as good as the used parameters. There appear to be some problems obtaining good values for these parameters. As the examination jury are probably going to ask me why this is such a problem I would like to know if someone can help me with a reference to some article that explaind the trouble or if someone knows a good textbook. Off course I would also be grateful if someone just gives his opinion why this constitutes a problem ! Summary : hopefully before the end of the week ***********************Patrick Bultinck********************************** ************Lab. for General and Inorganic Chemistry********************* **********************University of Ghent******************************** ****************************Belgium************************************** **************E-mail : Patrick.Bultinck@rug.ac.be************************ But come on Heisenberg you must be sure about something......... From moshe_o@vnet.IBM.COM Wed Nov 10 04:48:51 1993 Received: from vnet.IBM.COM for moshe_o@vnet.IBM.COM by www.ccl.net (8.6.1/930601.1506) id EAA07915; Wed, 10 Nov 1993 04:13:40 -0500 Message-Id: <199311100913.EAA07915@www.ccl.net> Received: from HAIFASC3 by vnet.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 4148; Wed, 10 Nov 93 04:13:27 EST Date: Wed, 10 Nov 93 11:09:06 IDT From: "Moshe Olshansky" To: chemistry@ccl.net Subject: TURBOMOLE I would like to thank all those who responded to my question about TURBOMOLE package. To summarize (for the benefit of those who are as ignorant as I am) it is distributed by BIOSYM Corporation Inc.; send e-mail to rcenter@biosym.com for details. Moshe Olshansky From rqfis5@onyar.udg.es Wed Nov 10 05:48:57 1993 Received: from sun1.udg.es for rqfis5@onyar.udg.es by www.ccl.net (8.6.1/930601.1506) id FAA08243; Wed, 10 Nov 1993 05:30:59 -0500 From: Received: from ONYAR.UDG.ES by sun1.udg.es (4.1/931028) id AA02483; Wed, 10 Nov 93 11:29:58 +0100 Received: by onyar.udg.es (MX V3.1C) id 12044; Wed, 10 Nov 1993 11:29:27 EST Date: Wed, 10 Nov 1993 11:29:21 EST To: chemistry@ccl.net Message-Id: <00975545.4D1A9080.12044@onyar.udg.es> Subject: semiemp param for Hg Dear netters, does anyone know about any parameterization of mercury (Hg) in ampac/mopac? How have the present parameters, existing in AMPAC, beeb obtained? Are they reliable? Thanks a lot. Cristobal Segura. Dept. Organic Chemistry University of Girona rqfis5@onyar.udg.es From news@nntp-server.caltech.edu Wed Nov 10 10:48:59 1993 Received: from punisher.caltech.edu for news@nntp-server.caltech.edu by www.ccl.net (8.6.1/930601.1506) id KAA10424; Wed, 10 Nov 1993 10:36:48 -0500 Received: from gap.cco.caltech.edu (gap-gw.cco.caltech.edu) by punisher.caltech.edu (4.1/DEI:4.41) id AA24125; Wed, 10 Nov 93 07:36:46 PST Received: by gap.cco.caltech.edu (4.1/DEI:4.41) id AA13008; Wed, 10 Nov 93 07:35:49 PST To: mlist-chemistry@nntp-server.caltech.edu Path: nntp-server.caltech.edu!rpm From: rpm@bach.wag.caltech.edu (Richard P. Muller) Newsgroups: mlist.chemistry Subject: Atomic charges: Lowden v. Mulliken Date: 10 Nov 93 07:36:41 Organization: Materials Simulations Center Lines: 10 Message-Id: References: <2ce01bf9.proctor@mvl.pg.com> Nntp-Posting-Host: bach.wag.caltech.edu What are the relative strengths of Lowden v. Mulliken methods for obtaining atomic charges? Thanks in advance for your help. -- ---------+---------+---------+---------+---------+---------+---------+ Richard P. Muller rpm@wag.caltech.edu Beckman Institute 139-74 (818) 395-2722 Office California Institute of Technology (818) 568-9484 Home Pasadena, California 91124 (818) 568-0918 FAX From mecolv@california.sandia.gov Wed Nov 10 19:25:36 1993 Received: from california.sandia.gov for mecolv@california.sandia.gov by www.ccl.net (8.6.1/930601.1506) id SAA01500; Wed, 10 Nov 1993 18:39:12 -0500 Received: from localhost by california.sandia.gov (8.6.4/1.15) id PAA07602; Wed, 10 Nov 1993 15:39:06 -0800 Date: Wed, 10 Nov 1993 15:39:06 -0800 From: mecolv@california.sandia.gov (colvin michael e) Message-Id: <199311102339.PAA07602@california.sandia.gov> To: CHEMISTRY@ccl.net Subject: WCTC Conference announcement ******************************************************************************* FIRST ANNOUNCEMENT 15th Annual West Coast Theoretical Chemistry Conference to be held April 27-29, 1994 at Sandia National Laboratories, Livermore, California This is the preliminary announcement of the West Coast Theoretical Chemistry Conference (WCTCC). The WCTCC brings together theoretical chemists with a wide range of interests including quantum chemistry, classical and quantum dynamics, and statistical mechanics. The conference is organized into five sessions, each with an invited speaker and several short contributed talks. Additionally there will be two extended poster sessions, a banquet, and a conference reception. Participation by students and post-docs is especially encouraged. Limited funds will be available to help with their conference expenses. The 1994 WCTCC invited speakers are: Prof. Jan Almlof, Univ. Minnesota Prof. William Hase, Wayne State Univ. Prof. Toshiko Ichiye, Washington State Univ. Prof. Peter Kollman, Univ. Calif., San Francisco Prof. Doreen Leopold, Univ. Minnesota For a conference registration form, please send your name, address, and email address to Dr. Michael Colvin, Sandia National Laboratories via email (mecolv@ca.sandia.gov) or fax (510-294-2234). Registration materials will be sent out in early January. If you have additional questions about the conference, please phone Dr. Celeste Rohlfing, Sandia National Laboratories at (510) 294-2763. *******************************************************************************