From msj@fskru5.hre.hydro.com Mon Oct 27 04:33:21 1997 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id EAA23328; Mon, 27 Oct 1997 04:21:51 -0500 (EST) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id KAA00837; Mon, 27 Oct 1997 10:19:54 +0100 From: "Merethe Sjovoll" Message-Id: <9710271019.ZM835@fskru5.hre.hydro.com> Date: Mon, 27 Oct 1997 10:19:54 +0100 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Crystal structures of perovskites Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello everyone, I would be very grateful if somebody having access to the ICSD database, or a similar one, could look up the structures for the perovskites La2NiO4 La8Ni4O17 The latter one has at least two different phases. Best regards Merethe -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 27 22 * * ******************************************************** From jochen@pc1.uni-duesseldorf.de Mon Oct 27 05:24:07 1997 Received: from sirene.rz.uni-duesseldorf.de for jochen@pc1.uni-duesseldorf.de by www.ccl.net (8.8.3/950822.1) id EAA23311; Mon, 27 Oct 1997 04:15:33 -0500 (EST) Received: from bacchus.pc1.uni-duesseldorf.de by sirene.rz.uni-duesseldorf.de with SMTP (PP); Mon, 27 Oct 1997 10:14:40 +0100 Received: by bacchus.pc1.uni-duesseldorf.de (5.65v3.2/1.1.10.5/06Jan97-0309PM) id AA20464; Mon, 27 Oct 1997 10:14:42 +0100 Date: Mon, 27 Oct 1997 10:14:42 +0100 From: Jochen Kuepper Message-Id: <9710270914.AA20464@bacchus.pc1.uni-duesseldorf.de> To: CHEMISTRY@www.ccl.net, chburger@aci.unizh.ch Subject: Re: CCL:G:Model Builders for LINUX MIME-version: 1.0 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable Content-Md5: hEu5cITlsV4XVRkegonrOw== :> some time ago an inquiry about molecular model builders :> for LINUX was posted to this list. Unfortunately, :> I have not seen any replies to this question besides :> the suggestion to use Molden, which is :> however, mostly a tool to analyze G94 and :> Gamess data and _not_ a model builder (correct :> me if I am wrong here). Yes, but not exactly. Molden does have an zmat editor, which let's you build up structures interactively - it's not exactly like Spartan, but still you might wanna look at it. Be sureto grb the latest version (3.2 - IIRC). Jochen ----------------------------------------------------------------------- Jochen K=FCpper Heinrich-Heine-Universit=E4t D=FCsseldorf = jochen@uni-duesseldorf.de Institut f=FCr Physikalische Chemie I Universit=E4tsstrasse 1, Geb 26.43.02.19 phone ++49-211-8113681 40225 D=FCsseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen ----------------------------------------------------------------------- From chan@uni-muenster.de Mon Oct 27 05:33:21 1997 Received: from mail.uni-muenster.de for chan@uni-muenster.de by www.ccl.net (8.8.3/950822.1) id EAA23404; Mon, 27 Oct 1997 04:43:06 -0500 (EST) Received: from moorea.uni-muenster.de (MOOREA.UNI-MUENSTER.DE [128.176.137.73]) by mail.uni-muenster.de (8.8.7/8.8.7) with SMTP id JAA24918 for ; Mon, 27 Oct 1997 09:42:45 GMT Received: from localhost by uni-muenster.de (AIX 3.2/UCB 5.64/4.03) id AA12806; Mon, 27 Oct 1997 10:39:49 +0100 Date: Mon, 27 Oct 1997 10:39:48 +0100 (MEZ) From: "Jerry C.C. Chan" To: chemistry@www.ccl.net Subject: basis set flexibility Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I have two basis sets for Silicon shielding calculation: 1. TZVP, dft optimized, 73111/6111/1 2. iglo_II, scf optimized, 5111111/211111/11 Could anyone please tell me whether I can use the iglo_II basis set for a dft calculation and get a meaningful info for the basis set convergence (It SEEMS that the iglo_II is more flexible than the TZVP)? Or I should stick with either dft or scf optimized basis sets but not both of them for each study? Cheers, Jerry ****************************************************************** * Jerry Chun Chung CHAN chan@moorea.uni-muenster.de * * * * Universitaet Muenster phone: 0049-251-83-29156 * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ****************************************************************** From jochen@pc1.uni-duesseldorf.de Mon Oct 27 05:43:07 1997 Received: from sirene.rz.uni-duesseldorf.de for jochen@pc1.uni-duesseldorf.de by www.ccl.net (8.8.3/950822.1) id EAA23357; Mon, 27 Oct 1997 04:33:12 -0500 (EST) Received: from bacchus.pc1.uni-duesseldorf.de by sirene.rz.uni-duesseldorf.de with SMTP (PP); Mon, 27 Oct 1997 10:32:44 +0100 Received: by bacchus.pc1.uni-duesseldorf.de (5.65v3.2/1.1.10.5/06Jan97-0309PM) id AA20391; Mon, 27 Oct 1997 10:32:47 +0100 Date: Mon, 27 Oct 1997 10:32:47 +0100 From: Jochen Kuepper Message-Id: <9710270932.AA20391@bacchus.pc1.uni-duesseldorf.de> To: chemistry@www.ccl.net, mathieu@ripault.cea.fr Subject: Re: CCL:langage MIME-version: 1.0 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable Content-Md5: bThaxdwYLhQPIi5z751Mfg== :> For me I have to choose a programming langage. Indeed, facing a = serious :> need for a broad range of specific programs for molecular engineering = of :> energetic materials (implementing simple and efficient empirical = models :> based on molecular mechanics, groups increments, QSPR = relationships...)=20 :> we have these programs written by students who remain in the team for :> short training periods (few months).=20 :> In this context of fairly long-term projects with high turnover and = poor :> communication between succesive programmers, pieces of code written = by :> some people must be used easily by others, hence codes must be at = least :> modular. Experience with Fortran has shown us that training students, :> because of the limited time allocated, are in a hurry to implement as :> much as possible, and resulting code is not well structured. On the :> other hand, since they are mostly students in physics or chemistry, = most :> of them do not master C or C++ , although all of them have some :> programming experience, for instance with Pascal or Basic. :>=20 :> According to me, none of those free langages, C, C++ and Fortran, is = a :> good choice and I am looking for a SIMPLE langage supporting = REUSABILITY :> and QUICK DEVELOPMENT.=20 :>=20 I would say C++ is not that hard to learn, if you are using it for=20 impererative programming. But you might as well want to take a look at phyton or Tcl/Tk. Jochen ----------------------------------------------------------------------- Jochen K=FCpper Heinrich-Heine-Universit=E4t D=FCsseldorf = jochen@uni-duesseldorf.de Institut f=FCr Physikalische Chemie I Universit=E4tsstrasse 1, Geb 26.43.02.19 phone ++49-211-8113681 40225 D=FCsseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen ----------------------------------------------------------------------- From dino@eik.bme.hu Mon Oct 27 06:33:20 1997 Received: from goliat.eik.bme.hu for dino@eik.bme.hu by www.ccl.net (8.8.3/950822.1) id GAA24096; Mon, 27 Oct 1997 06:13:53 -0500 (EST) Received: (from dino@localhost) by goliat.eik.bme.hu (8.8.7/8.8.7) id KAA25542 for chemistry@www.ccl.net; Mon, 27 Oct 1997 10:55:13 +0100 (MET) From: SZIEBERTH Denes Message-Id: <199710270955.KAA25542@goliat.eik.bme.hu> Subject: symmetry recognizing algorithm To: chemistry@www.ccl.net Date: Mon, 27 Oct 1997 10:55:12 +0100 (MET) MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear netters, Could someone explain how the symmetry recognizing algorithm of gaussian or any other qc software works? Which is the fastest and simplest way to make a software recognize symmetry elements (axes, planes, improper axes, etc) Denes Szieberth e-mail : dino@goliat.eik.bme.hu From fk2fds@dix.fkem2.lth.se Mon Oct 27 07:33:23 1997 Received: from dix.fkem2.lth.se for fk2fds@dix.fkem2.lth.se by www.ccl.net (8.8.3/950822.1) id GAA24184; Mon, 27 Oct 1997 06:41:14 -0500 (EST) Received: from localhost by dix.fkem2.lth.se (AIX 3.2/UCB 5.64/4.03) id AA24927; Mon, 27 Oct 1997 12:35:37 +0100 Date: Mon, 27 Oct 1997 12:35:37 +0100 (GMT) From: Fernando Luis Barroso da Silva To: CHEMISTRY@www.ccl.net Cc: Chris Harwell Subject: Re: CCL:Software from "Compute Simulations in Liquids" Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Chris, You can find Allen and Tildesley's programs at CCP5 home-page (http://gserv1.dl.ac.uk/CCP/CCP5/main.html). They also have other softwares available and useful information. All the best, Fer. -- Fernando Luis Barroso da Silva Physical Chemistry II - Chemical Center POB 124 - Lund University Fax: +46 (46) 2224543 S-221 00 Lund, Sweden Phone: +46 (46) 2228241 (lab) E-mail: fk2fds@dix.fkem2.lth.se +46 (46) 2220381 (office) http://www.fkem2.lth.se/personnel/fernando/dasilva.html http://idefix.ffclrp.usp.br/barroso/fernando.html From fgonzale@lauca.usach.cl Mon Oct 27 08:33:23 1997 Received: from dns.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.8.3/950822.1) id IAA24469; Mon, 27 Oct 1997 08:02:45 -0500 (EST) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by dns.usach.cl (8.6.11/8.6.9) with ESMTP id IAA15239 for ; Mon, 27 Oct 1997 08:08:41 -0600 Received: from lauca.usach.cl (kekule.usach.cl [158.170.16.6]) by lauca.usach.cl (8.6.12/8.6.12) with ESMTP id KAA17785 for ; Mon, 27 Oct 1997 10:03:14 -0300 Message-ID: <34549019.6C9BD258@lauca.usach.cl> Date: Mon, 27 Oct 1997 08:59:05 -0400 From: Danilo Gonzalez X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: DFT vs HF(CI) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, folks! I wonder if you could help me with a question, related to DFT vs. HF calculations. Since DFT methods take into account, at least partially, correlation energies in molecules, a simple calculation of the HOMO-LUMO gap by a DFT method could be a good alternative to an HF/CI calculation, for the theoretical prediction of electronic transitions. For example, am I right in expecting that the HOMO-LUMO gap of benzene, calculated by 6-311G/B3LYP, would give me as good a transition energy as, say a 6-311G plus Configuration Interaction calculations (CIS) ? I will summarize and forward all answers. Thanks a lot!!, Danilo/// -- ************************************************************************* Fernando Danilo Gonzalez N. University of Santiago de Chile Faculty of Chemistry and Biology, Computational Chemistry Lab. Casilla 40, Correo 33, Santiago, Chile Fono: (562) 681 2575 Anexo:799 E-mail : fgonzale@lauca.usach.cl Fax : (562) 681 2108 URL : http://quimbio.usach.cl/~danilo/ ************************************************************************** From nauss@beryllium.crs.uc.edu Mon Oct 27 10:33:23 1997 Received: from beryllium.crs.uc.edu for nauss@beryllium.crs.uc.edu by www.ccl.net (8.8.3/950822.1) id KAA25458; Mon, 27 Oct 1997 10:25:06 -0500 (EST) Received: (from nauss@localhost) by beryllium.crs.uc.edu (8.8.6/8.8.6) id KAA14284 for chemistry@www.ccl.net; Mon, 27 Oct 1997 10:25:03 -0500 (EST) From: nauss@beryllium.crs.uc.edu (Jeffrey L. Nauss) Message-Id: <9710271025.ZM14282@beryllium.crs.uc.edu> Date: Mon, 27 Oct 1997 10:25:03 -0500 In-Reply-To: Chris Harwell "CCL:Software from "Compute Simulations in Liquids"" (Oct 25, 12:32pm) References: Organization: Dept. Chemistry, University of Cincinnati Reply-to: Jeffrey.Nauss@UC.Edu X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Re: CCL:Software from "Compute Simulations in Liquids" Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Oct 25, 12:32pm, Chris Harwell wrote: > Does anyone know where the software samples/programs referred to in > the apendix of Allen and Tildesey's book "Computer Simulations in Liquids" > might be found? I know a couple of answers have already been given point to a site in the UK. However, you could also retrieve the files from our anonymous ftp site at ucmodl.che.uc.edu. The file (named a-l.tar.Z) is a compressed tar file in the pub directory. -- Jeffrey L. Nauss, PhD Telephone: 513-556-0148 Dir. Molec. Model. Serv. Fax: 513-556-9239 Department of Chemistry e-mail: Jeffrey.Nauss@UC.Edu University of Cincinnati URL http://www.che.uc.edu/~nauss From debnath@iris.nybc.org Mon Oct 27 10:38:55 1997 Received: from server.nybc.org for debnath@iris.nybc.org by www.ccl.net (8.8.3/950822.1) id JAA25237; Mon, 27 Oct 1997 09:51:16 -0500 (EST) Received: from iris.nybc.org ([192.94.249.42]) by server.nybc.org (Netscape Mail Server v2.0) with SMTP id AAA24471 for <@server.nybc.org:chemistry@www.ccl.net>; Mon, 27 Oct 1997 09:41:46 -0400 Received: by iris.nybc.org (950413.SGI.8.6.12/940406.SGI.AUTO) for chemistry@www.ccl.net id OAA11656; Mon, 27 Oct 1997 14:47:02 GMT From: "Asim Kumar Debnath" Message-Id: <9710270947.ZM11654@iris.nybc.org> Date: Mon, 27 Oct 1997 09:47:01 -0500 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: animation of protein Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi! Everybody: I would like to animate some proteins (peptides) as part of a presentation to show the 3D structure in real time. Does anyone know of any freeware for PC to do that? I would also appreciate if someone could tell me the steps involved to do the whole process ( do I need any accessory programs?). Thank you very much in advance. Asim -- ======================================================================= *** *** Asim K. Debnath, Ph.D. **** Assistant Member **** Lindsley F. Kimball Research Institute **** *** The New York Blood Center **** **** 310 E 67 Th Street **** ** **** New York, NY 10021 **** **** **** Tel. (212) 570-3373 **** ** **** Fax. (212) 570-3299 **************** E-mail: adebnath@server.nybc.org ************** ======================================================================== From jkl@ccl.net Mon Oct 27 11:33:26 1997 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.3/950822.1) id KAA25638; Mon, 27 Oct 1997 10:49:00 -0500 (EST) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.6/950822.1) id KAA07634; Mon, 27 Oct 1997 10:49:01 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id KAA04022; Mon, 27 Oct 1997 10:48:58 -0500 (EST) Date: Mon, 27 Oct 1997 10:48:58 -0500 (EST) Message-Id: <199710271548.KAA04022@krakow.ccl.net> To: chemistry@www.ccl.net Subject: How about CCL version of Computer Simulations in Liquids In-Reply-To: Mail from 'nauss@beryllium.crs.uc.edu (Jeffrey L. Nauss)' dated: Mon, 27 Oct 1997 10:25:03 -0500 Cc: jkl@ccl.net > > Does anyone know where the software samples/programs referred to in > > the apendix of Allen and Tildesey's book "Computer Simulations in Liquids" > > might be found? > > I know a couple of answers have already been given point to a site in the UK. > However, you could also retrieve the files from our anonymous ftp site at > ucmodl.che.uc.edu. The file (named a-l.tar.Z) is a compressed tar file in the > pub directory. And by the way, if you searched CCL archives: http://www.ccl.net/chemistry.html for Allen or Tildesley you would find out that this software is availale in CCL since 1993 in: ftp://www.ccl.net/pub/chemistry/software/SOURCES/FORTRAN/allen-tildesley-book Amen... Jan Labanowski jkl@ccl.net From seabra@NPD.UFPE.BR Mon Oct 27 12:33:26 1997 Received: from NPD1.NPD.UFPE.BR for seabra@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id MAA25987; Mon, 27 Oct 1997 12:18:22 -0500 (EST) Received: from danon (danon.dqf.ufpe.br) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with ESMTP id <01IPAYKD0HIO000CRZ@NPD.UFPE.BR> for chemistry@www.ccl.net; Mon, 27 Oct 1997 14:08:42 GMT-3 Content-return: allowed Date: Tue, 28 Oct 1997 02:19:52 -0300 From: Gustavo de Miranda Seabra Subject: Help on GAMESS (other) To: Computational Chemistry Letters Message-id: <345575F7.D13EB0C5@npd.ufpe.br> MIME-version: 1.0 X-Mailer: Mozilla 4.0 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Priority: 3 (Normal) Dear All, I'm trying to run a simple single point SBK/MP2 calculation on Zr +4 ion. Buti when I try to do this, GAMESS gives me an error message: *ERR* KO-04 integer divide by zero I'm including the input file I'm using, and would be very pleased if someone could help me! Thanks in advance. GAMESS input file: ! ! Calculo da Energia de UM Atomo de Zr ! $CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=ENERGY ECP=SBK $END $CONTRL ICHARG=4 $END -- $CONTRL EXETYP=CHECK $END $DATA -- Energia do Zr C1 Zircon 40 0.0 0.0 0.0 SBK $END -- ----------------------------------------------------------------------------------- Gustavo de Miranda Seabra MSc Student in Chemistry E-Mail: seabra@npd.ufpe.br Universidade Federal de Pernambuco - Recife - Pernambuco - Brazil ----------------------------------------------------------------------------------- From smillefiori@dipchi.unict.it Mon Oct 27 13:33:25 1997 Received: from ns.dipchi.unict.it for smillefiori@dipchi.unict.it by www.ccl.net (8.8.3/950822.1) id MAA26179; Mon, 27 Oct 1997 12:54:10 -0500 (EST) Received: from millefiori.dipchi.unict.it ([151.97.236.168]) by ns.dipchi.unict.it (post.office MTA v1.9.3 ID# 0-11335) with SMTP id AAA177 for ; Mon, 27 Oct 1997 18:55:25 +0000 X-Sender: smillefiori@dipchi.unict.it X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: "Millefiori Salvatore" Subject: Units in G94 Date: Mon, 27 Oct 1997 18:55:25 +0000 Message-ID: <19971027185525631.AAA177@millefiori.dipchi.unict.it> Dear CCLers ! I will appreciate very much to know, the units of dipole moment and dipole polarizability derivatives against vibrational modes in GAUSSIAN94 using IOP(7/33=1). Enclosed find a piece of an ab initio vibrational frequency output: ...... Dipole derivatives wrt mode 28: -2.46088D-14 3.13614D-06 2.65397D+01 Polarizability derivatives wrt mode 28: 1 2 3 1 0.745218D-01 2 0.000000D+00 0.209450D+00 3 0.000000D+00 0.000000D+00 0.659501D+01 AK= 2.29D+00 GK= 6.45D+00 Act= 5.28D+02 Depol= 3.10D-01 Dipole derivatives wrt mode 29: -9.85718D-15 -5.61630D-07 7.04832D+00 ...... Thank You in advance Dr. Andrea Alparone From merkle@parc.xerox.com Mon Oct 27 14:33:26 1997 Received: from alpha.xerox.com for merkle@parc.xerox.com by www.ccl.net (8.8.3/950822.1) id OAA26461; Mon, 27 Oct 1997 14:00:02 -0500 (EST) Received: from manarken.parc.xerox.com ([13.2.116.21]) by alpha.xerox.com with SMTP id <55396(1)>; Mon, 27 Oct 1997 10:59:30 PST Received: by manarken.parc.xerox.com id <12179>; Mon, 27 Oct 1997 10:59:23 PST From: Ralph Merkle To: chemistry@www.ccl.net Subject: Molecular Nanotechnology Conference Nov. 5-8 Message-Id: <97Oct27.105923pst."12179"@manarken.parc.xerox.com> Date: Mon, 27 Oct 1997 10:59:23 PST Fifth Foresight Conference on Molecular Nanotechnology November 5-8 1997, Palo Alto, California. http://www.foresight.org/Conferences/MNT05/Nano5.html Abstracts and Preliminary Schedule available on the web: http://www.foresight.org/Conferences/MNT05/Abstracts http://www.foresight.org/Conferences/MNT05/Schedule.html Keynote: Richard Smalley, Rice University 1996 Nobel Prize in Chemistry The 1997 Feynman Prizes in Nanotechnology will be awarded at the conference. This conference is a meeting of scientists and technologists working in fields leading toward molecular nanotechnology: thorough three-dimensional structural control of materials and devices at the molecular level. The conference will cover topics relevant to the pursuit of molecular control: * supramolecular chemistry and self-assembly * proximal probes (e.g. STM, AFM) * biochemistry and protein engineering * computational chemistry and molecular modeling * computer science (e.g. computational models, system design issues) * natural molecular machines * materials science * mechanical engineering (CAD) and robotics Foresight Institute, PO Box 61058, Palo Alto, CA, 94036 USA email: inform@foresight.org, fax +1 650 917 1123, phone 650-917-1122 From jkl@ccl.net Mon Oct 27 16:33:34 1997 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.3/950822.1) id PAA27026; Mon, 27 Oct 1997 15:52:26 -0500 (EST) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.6/950822.1) id PAA22008; Mon, 27 Oct 1997 15:50:51 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id PAA04094; Mon, 27 Oct 1997 15:50:49 -0500 (EST) Date: Mon, 27 Oct 1997 15:50:49 -0500 (EST) Message-Id: <199710272050.PAA04094@krakow.ccl.net> To: chemistry@www.ccl.net, chemweb@ic.ac.uk, CHMINF-L@iubvm.ucs.indiana.edu Subject: Internet for the Practicing Chemist -- materials available on the Web Cc: jkl@ccl.net Dear Netters, I would like to point you to the collection of pages and materials from the ACS Symposium: "Internet for the Practicing Chemist" which happened in Las Vegas this fall. Topics discussed: CyberLaw, Web publishing in chemistry, research uses of Internet, tools for presenting information on the Web, educational uses of Web, sources of chemistry information on the Web, etc. The speakers did an excellent job. Most of the materials shown at this symposium are now publicly available. I hope that some missing pieces will also be released soon by the authors, so please revisit. Point your browser at: http://www.ccl.net/ccl/acs-fall97/ and enjoy. Jan Labanowski jkl@ccl.net http://www.ccl.net/chemistry.html From MAILER-DAEMON@www.ccl.net Sun Oct 26 02:33:09 1997 Received: from IRIS3 for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.8.3/950822.1) id BAA18542; Sun, 26 Oct 1997 01:59:25 -0500 (EST) Received: by IRIS3 (931110.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA01299; Sun, 26 Oct 97 13:50:18 -0800 Date: Sun, 26 Oct 97 13:50:18 -0800 From: dxl@IRIS3.shmm.ac.cn (Dongxiang Liu) Message-Id: <9710262150.AA01299@IRIS3> To: chemistry@www.ccl.net Subject: CoMFA help Dear Sir, I want to obtain the CoMFA matrix from SYBYL MSS. Could someone tell me how to do this work? I know that the CoMFA matrix is included in .qad file when doing Factor Analysis with Batch option. However, the .qab file is in binary format. So, if someone could provide the format of .qab file, it is also very helpful. (Please forward your answer to my E_mail box.) Thanks, DongXiang Liu ============================================================================== Dong-Xiang Liu, Ph.D. State Key Laboratory of Drug Research E-mail: dxl@iris3.shmm.ac.cn Shanghai Institute of Materia Medica Tel: 86-21-64311833*222 Chinese Academy of Sciences 86-21-64311833*615 294 Taiyuan Road Fax: 86-21-64370269 Shanghai, 200031 P.R. China =============================================================================== From nakiya@engin.umich.edu Mon Oct 27 18:33:26 1997 Received: from phoenix.engin.umich.edu for nakiya@engin.umich.edu by www.ccl.net (8.8.3/950822.1) id SAA27661; Mon, 27 Oct 1997 18:18:51 -0500 (EST) Received: from localhost (nakiya@localhost [127.0.0.1]) by phoenix.engin.umich.edu (8.8.7/8.8.7) with SMTP id SAA05793 for ; Mon, 27 Oct 1997 18:18:53 -0500 (EST) Date: Mon, 27 Oct 1997 18:18:53 -0500 (EST) From: Naoko Akiya To: chemistry@www.ccl.net Subject: CCL: tunneling In-Reply-To: <19971027185525631.AAA177@millefiori.dipchi.unict.it> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, Could someone give me any references for Eckardt calculation of tunneling? I haven't had much luck with the on-line search. Thank you very much in advance. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Naoko Akiya nakiya@engin.umich.edu University of Michigan Dept. of Chemical Engineering phone (313) 764-7121 Ann Arbor, MI 48109-2136 fax (313) 763-0459 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From mbriseno@foreigner.class.udg.mx Mon Oct 27 22:33:29 1997 Received: from mail.udg.mx for mbriseno@foreigner.class.udg.mx by www.ccl.net (8.8.3/950822.1) id VAA28720; Mon, 27 Oct 1997 21:45:18 -0500 (EST) Received: from sofia (guest@[148.202.3.28]) by mail.udg.mx (8.8.7/8.8.7) with SMTP id UAA21231 for ; Mon, 27 Oct 1997 20:44:13 -0600 (CST) Sender: guest@mail.udg.mx Message-ID: <34555166.2781@foreigner.class.udg.mx> Date: Mon, 27 Oct 1997 19:43:50 -0700 From: Maria del Socorro Briseno Organization: UDG X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Help Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello friends... Does anyone Know where i can search search the Bibliography : Baker, c.k and G. H. Waller "Application of Dynamic Modeling Technique to the Analysis and prediction of Heat Transfer with Particular REference to Agitated Vessels," Heat Transfer Engineering. Vol 2, Oct-Dec (1979) pag 28. Uhl V. W " Heat transfer to viscous Materials in Jacketed Agitated Kettles ", Chem Eng. Prog. Sym., series 51, No 17 pg 93 (1955) Amer. Inst Chem Engrs., New York. If someone know where can i get this information, tell me .. Thanks for your Help.