From ilya@lisboa.ks.uiuc.edu Fri Sep 16 22:57:57 1994 Received: from lisboa.ks.uiuc.edu for ilya@lisboa.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id WAA16994; Fri, 16 Sep 1994 22:12:31 -0400 Received: from leipzig by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA17773; Fri, 16 Sep 94 21:13:10 -0500 From: Ilya Logunov Message-Id: <9409170213.AA17773@lisboa.ks.uiuc.edu> Received: by leipzig.ks.uiuc.edu (NX5.67d/NX3.0X) id AA14249; Fri, 16 Sep 94 21:13:10 -0500 Date: Fri, 16 Sep 94 21:13:10 -0500 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@ccl.net Subject: Modelling electron transfer Reply-To: ilya@lisboa.ks.uiuc.edu Dear Netters, I wonder if there exists any public domain or commercial software for modelling electron transfer (in biological systems, in particular) Sincerely, ********************************************************* Ilya Logunov Theoretical Biophysics Group University of Illinois at U-C ilya@lisboa.ks.uiuc.edu ********************************************************* From kdb@oddjob.uchicago.edu Fri Sep 16 23:01:19 1994 Received: from oddjob.uchicago.edu for kdb@oddjob.uchicago.edu by www.ccl.net (8.6.9/930601.1506) id WAA17300; Fri, 16 Sep 1994 22:46:33 -0400 Received: by oddjob.uchicago.edu Fri, 16 Sep 94 21:46:33 CDT Date: Fri, 16 Sep 94 21:46:33 CDT From: "Keith Ball" Message-Id: <9409170246.AA22445@oddjob.uchicago.edu> To: chemistry@ccl.net Subject: Pairwise Potential for Alkaline Earth Oxides Cc: kdb@oddjob.uchicago.edu Dear Netters, I am interested in finding out any references to MD/MC simulation work on Alkaline-Earth Oxides (especially CaO) and/or other II-VI compounds. In specific, I would like references to papers that discuss the best/most recent potentials to use for simulating the dynamics of the "ion" interactions (this assumes the model treats M and O in MO systems as ions (say M++ O--) Also greatly appreciated would be experimental/theoretical papers that attempt to shed light on how to model these compounds as accurately with classical potentials (two-body, three-body, etc. interactions). I will post a summary of replies I receive. Please e-mail to k-ball@uchicago.edu ----------------------------------------------------------------------- Keith Ball \ | / "Afraid nobody around here Dept. of Physics /\|/\ Comprehends my potato... U. of Chicago \/|\/ I guess I'm only a spudboy k-ball@uchicago.edu / | \ Looking for a real tomato." -- Devo ----------------------------------------------------------------------- From thomas@salz.phych.ba-freiberg.de Sat Sep 17 02:58:03 1994 Received: from salz.phych.ba-freiberg.de for thomas@salz.phych.ba-freiberg.de by www.ccl.net (8.6.9/930601.1506) id CAA18557; Sat, 17 Sep 1994 02:32:33 -0400 From: Received: by salz.phych.ba-freiberg.de (AIX 3.2/UCB 5.64/4.03) id AA13744; Sat, 17 Sep 1994 08:31:30 +0200 Message-Id: <9409170631.AA13744@salz.phych.ba-freiberg.de> Subject: triangular diagrams To: chemistry@ccl.net Date: Sat, 17 Sep 94 8:31:30 DFT X-Mailer: ELM [version 2.3 PL2] Dear netters, does anyone know a public domain / shareware / low cost program for the construction of triangular diagrams (phase diagrams in ternary systems or jaenecke projection ...) Thanks Thomas Koennecke FB Chemie TU Bergakademie Freiberg thomas@salz.phych.ba-freiberg.de From dobado@ugr.es Sat Sep 17 05:58:02 1994 Received: from relay.rediris.es for dobado@ugr.es by www.ccl.net (8.6.9/930601.1506) id FAA19111; Sat, 17 Sep 1994 05:13:54 -0400 Received: from rediris.es by relay.rediris.es (PMDF V4.2-14 #4193) id <01HH7SWOXN808WVYOQ@relay.rediris.es>; Sat, 17 Sep 1994 11:00:21 GMT+1 X400-Received: by mta iris-dcp in /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Sat, 17 Sep 1994 10:59:25 UTC+0100 X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Sat, 17 Sep 1994 10:14:55 UTC+0200 Date: Sat, 17 Sep 1994 10:14:55 UTC+0200 From: Jose Antonio Dobado Subject: RE: TRIANGULAR DIAGRAMS To: CHEMISTRY@ccl.net Message-id: <156*/S=dobado/O=ugr/PRMD=iris/ADMD=mensatex/C=es/@MHS> Content-identifier: 156 Content-transfer-encoding: 7BIT Conversion: Prohibited X400-Content-type: P2-1984 (2) X400-MTS-identifier: [/PRMD=iris/ADMD=mensatex/C=es/;940917101455] X400-Originator: dobado@ugr.es X400-Recipients: CHEMISTRY@ccl.net Hi all, Try ftp.cica.indiana.edu /pub/pc/win3/desktop/triplot2.zip hope this can help you, >from dobado@ugr.es From bennett@ubaclu.unibas.ch Sat Sep 17 08:58:04 1994 Received: from swiba9.unibas.ch for bennett@ubaclu.unibas.ch by www.ccl.net (8.6.9/930601.1506) id IAA19536; Sat, 17 Sep 1994 08:13:41 -0400 Received: from yogi.urz.unibas.ch by swiba9.unibas.ch with SMTP (PP); Sat, 17 Sep 1994 14:13:36 +0200 Received: from fib.chemie.unibas.ch. (fib.chemie.unibas.ch) by ubaclu.unibas.ch (PMDF V4.3-7 #7496) id <01HH7ZQ6T4WW8WZRCP@ubaclu.unibas.ch>; Sat, 17 Sep 1994 14:15:17 +0200 Date: Sat, 17 Sep 1994 13:25:22 +0200 From: Frederick Bennett Subject: C60 Zmatrix To: chemistry@ccl.net Message-id: X-Mailer: VersaTerm Link v1.1 Content-transfer-encoding: 7BIT Hi all, does anyone have a gaussian style Zmatrix, or any geometry definition for that matter, for C60. The only partially important thing is that the geometry is defined within the actual point group of C60 as I want to take advantage of symmetry. Regards Fred ====================================================== Papernet Address : Frederick R. Bennett Institute for Physical Chemistry Klingelbergstrasse 80 CH-4056 Basel Switzerland Mouthnet Address : [41]-(61)-267-3821 Internet Address : bennett@ubaclu.unibas.ch ====================================================== From SUTJIANTO@cmt.anl.gov Sat Sep 17 11:58:06 1994 Received: from anlcmt.cmt.anl.gov for SUTJIANTO@cmt.anl.gov by www.ccl.net (8.6.9/930601.1506) id LAA20307; Sat, 17 Sep 1994 11:12:43 -0400 Date: Sat, 17 Sep 1994 10:12:36 -0500 (CDT) From: Amin Sutjianto To: CHEMISTRY@ccl.net Message-Id: <940917101236.20219a9d@cmt.anl.gov> Subject: Durand-Barthelat's ECP Hi Netters, I would like to know whether Durand-Barthelat's effective core pseudo- potential basis set can be used in GAUSSIAN90. I would appreciate very much if you could tell me how to prepare the input file. Thank you. From yinona@niva.tau.ac.il Sat Sep 17 12:04:26 1994 Received: from niva.tau.ac.il for yinona@niva.tau.ac.il by www.ccl.net (8.6.9/930601.1506) id MAA20554; Sat, 17 Sep 1994 12:04:26 -0400 Date: Sat, 17 Sep 1994 18:04:21 +0200 (IST) From: yinon ashkenasy Subject: help - embedded atom method To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, can someone give me some pointers and ref. about ema, both general introduction and application to simulation of interaction between a crystal and a molecule. if you know of any eprints I'll be most grateful. thanks a lot, yinon