From toukie@zui.unizh.ch Thu Aug 8 03:16:11 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.7.5/950822.1) id CAA23519; Thu, 8 Aug 1996 02:44:07 -0400 (EDT) Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA17362; Thu, 8 Aug 96 08:43:57 +0200 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA22884; Thu, 8 Aug 1996 08:43:56 +0200 From: toukie@zui.unizh.ch (Hr Dr. S. Shapiro) Message-Id: <9608080643.AA22884@rzurs3.unizh.ch> Subject: Deconvoluting a spectrum To: chemistry@www.ccl.net Date: Thu, 8 Aug 1996 08:43:56 +0200 (MEST) X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Dear Colleages; I have digital data (X/Y) for a spectrum that displays a principal peak and a prominent shoulder. I would like to deconvolute this spectrum into two Gauss- ian spectral bands so that I can separately examine the two peaks constituting the principal peak and the shoulder. Therefore, I would like to hear from any- one who knows of software (preferably for DOS/Windows, preferably shareware or freeware, though other possibilites are welcome) that can be used to accomplish the desired deconvolution. Thanks in advance to all responders. Sincerely, S. Shapiro Zuerich toukie@zui.unizh.ch From qftjesus@usc.es Thu Aug 8 04:16:17 1996 Received: from uscmail.usc.es for qftjesus@usc.es by www.ccl.net (8.7.5/950822.1) id EAA23871; Thu, 8 Aug 1996 04:14:45 -0400 (EDT) Received: by uscmail.usc.es (5.67b/1.34) id AA19659; Thu, 8 Aug 1996 10:17:52 +0200 Date: Thu, 8 Aug 1996 10:17:52 +0200 (MET DST) From: Jesus Otero Rodriguez To: CCL Subject: Request: Huckel for PC Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLrs: Anybody has (or knows) a program for Huckel calculations on a personal computer (PC or Macintosh) ? It is for student practices. Thanks ----------------------------- Jesus Rodriguez Otero Departamento de Quimica Fisica Facultad de Quimica Univ. de Santiago 15706 Santiago de Compostela, SPAIN qftjesus@usc.es ------------------------ From David.DeCorte@unifr.ch Thu Aug 8 06:16:09 1996 Received: from swifr9 for David.DeCorte@unifr.ch by www.ccl.net (8.7.5/950822.1) id FAA24209; Thu, 8 Aug 1996 05:21:46 -0400 (EDT) Message-Id: <199608080921.FAA24209@www.ccl.net> Received: from UFPER6.UNIFR.CH by swifr9 with SMTP (PP); Thu, 8 Aug 1996 11:21:16 +0200 Received: from UFPER6.UNIFR.CH via Pony Express VMS Mail FPI (v8.1.1-fpi001); Thu, 8 Aug 96 11:21:08 MET Date: Thu, 8 Aug 96 11:21:08 MET From: DE CORTE DAVID To: chemistry@www.ccl.net Cc: David.DeCorte@unifr.ch Subject: CCL: Polymer Volume Calculations X-Vms-To: CHEMISTRY@www.ccl.net X-Vms-Cc: DE_CORTE Hi there, does anybody know a program able to calculate (or say estimate) the volume of any kind of polymer in solution, using as parameters the concentration, the primair structure and if necessary the degree of protonation of the polymer. Thanks in advance, David From qftjesus@usc.es Thu Aug 8 07:16:11 1996 Received: from uscmail.usc.es for qftjesus@usc.es by www.ccl.net (8.7.5/950822.1) id GAA24401; Thu, 8 Aug 1996 06:30:37 -0400 (EDT) Received: by uscmail.usc.es (5.67b/1.34) id AA25638; Thu, 8 Aug 1996 12:33:43 +0200 Date: Thu, 8 Aug 1996 12:33:43 +0200 (MET DST) From: Jesus Otero Rodriguez To: CCL Subject: Huckel: I have already got the program Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to everybody !! In less than 2 hours, the problem was solved That is efficacy !!!! Best wishes to everybody From owner-chemistry@ccl.net Thu Aug 8 08:16:13 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id HAA24562; Thu, 8 Aug 1996 07:17:05 -0400 (EDT) Received: from uscmail.usc.es for famava@usc.es by bedrock.ccl.net (8.7.5/950822.1) id HAA01833; Thu, 8 Aug 1996 07:17:01 -0400 (EDT) Received: by uscmail.usc.es (5.67b/1.34) id AA27610; Thu, 8 Aug 1996 13:20:06 +0200 Date: Thu, 8 Aug 1996 13:20:05 +0200 (MET DST) From: Xose Manuel Valladares Pernas To: chemistry@ccl.net Subject: CCL:Restarting Gaussian Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, maybe it is a stupid question but I don't know how to restart Gaussian. I am doing the same that it is written in the manual but it doesn't work. After running the initial job that works properly, I sent this one %chk=Co3b #BP86 / LANL2DZ SCF(NoDIIS,Vshift=300) OPT(Restart) But instead of getting the result the output was Restoring state from the checkpoint file "Co3b.chk,-1". FILEIO OPERATION ON NON-EXISTANT FILE. FILEIO: IOPER= 2 IFILNO(1)= -997 LEN= 4504 IPOS= 0 Q= 5887232 Do you know what is my error? Thank you very much Manuel ***************************************************** Manuel Valladares Pernas (famava@uscmail.usc.es) Dpto. Fisica Aplicada Universidade de Santiago de Compostela SPAIN ***************************************************** From robert@europa.chem.uga.edu Thu Aug 8 10:16:14 1996 Received: from europa.chem.uga.edu for robert@europa.chem.uga.edu by www.ccl.net (8.7.5/950822.1) id JAA25595; Thu, 8 Aug 1996 09:45:05 -0400 (EDT) Received: from europa (robert@localhost [127.0.0.1]) by europa.chem.uga.edu (8.6.12/8.6.9) with SMTP id JAA18047; Thu, 8 Aug 1996 09:42:01 -0400 Sender: robert@europa.chem.uga.edu Message-ID: <3209EEA8.AD1CE02@europa.chem.uga.edu> Date: Thu, 08 Aug 1996 09:42:00 -0400 From: Jenn-Huei Lii Organization: Computational Center for Molecular Structure and Design (CCMSD) X-Mailer: Mozilla 2.0 (X11; I; Linux 1.3.15 i586) MIME-Version: 1.0 To: Matthew.Harbowy@unilever.com CC: chemistry@www.ccl.net Subject: CCL:Branched vs straight chain alkanes Content-Type: text/plain; charset=big5 Content-Transfer-Encoding: 7bit Dear Matthew: You may compare AM1 results with experimental value directly, since AM1 reports Heat of Formation values. But you can not compare MM+ values with experimental values. MM+ reports steric energy NOT Heat of Formation. Allinger's MM2 or MM3 will give you a reasonable answer. > In the Handbook of Chem and Physics, it reports > > octane: -49.82 > 2,2,3,3,TMB: -53.99 > > > My results for AM1 and MM+ show (Hyperchem 3.0 calculations) MM3 am1 mm+ exp octane -49.92 -58.628 (6.448 s.e.) -49.82 2,2,3,3,TMB -53.82 -40.155 (12.36 s.e.) -53.99 MM3 values are form the following ref. N. L. Allinger, Young H. Yuh and Jenn-Huei Lii, J. Amer. Chem. Soc., 111, 8551 (1989). -Robert From bbendik@telerama.lm.com Thu Aug 8 10:24:07 1996 Received: from ivory.lm.com for bbendik@telerama.lm.com by www.ccl.net (8.7.5/950822.1) id KAA25721; Thu, 8 Aug 1996 10:03:15 -0400 (EDT) Received: from [192.231.221.237] (bbendik.slip.lm.com [192.231.221.237]) by ivory.lm.com (8.6.12/8.6.12) with SMTP id KAA11915 for ; Thu, 8 Aug 1996 10:03:12 -0400 Message-Id: <199608081403.KAA11915@ivory.lm.com> Subject: QSAR and Gov. approval Date: Thu, 8 Aug 96 10:03:27 -0000 From: Beverly Bendiksen To: "CCL" Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" I'm in search of experiences, both published and unpublished, successes or failures, of the use of QSAR to model data for new compounds that are being proposed for FDA approval. For example, in my company we are seeking to reduce the time it takes to run extraction studies for paper processing chemicals for food-contact paper. The FDA requires estimates of how much of the chemicals used to make paper might wind up in human tissue. The extraction studies can take several weeks, yet alternative of mathematical estimates of worst case (all the compound leaches from paper to food to humans) are usually much too high, and overestimate potential toxic effects. The use of FDA databases and QSAR molecular modeling poses a unique possibility, providing that the US government would be willing to accept a modeled result of this type. Certainly, the model would need some verification, but this would still reduce experimental time. Replies will be summarized to the list. bev Beverly Bendiksen bbendik@telerama.lm.com Pittsburgh, PA From owner-chemistry@ccl.net Thu Aug 8 10:26:50 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id KAA25687; Thu, 8 Aug 1996 10:01:33 -0400 (EDT) Received: from seralph6.essex.ac.uk for wujih@essex.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id KAA03839; Thu, 8 Aug 1996 10:01:33 -0400 (EDT) Received: from solb1.essex.ac.uk by seralph6.essex.ac.uk; (5.65v3.2/1.1.8.2/14Feb95-1154AM) id AA09443; Thu, 8 Aug 1996 15:01:32 +0100 Date: Thu, 8 Aug 1996 15:01:16 +0100 (BST) From: Wu J H To: chemistry%ccl.net@mailhost.essex.ac.uk Subject: SCIPCM model in g94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL netter, I am using SCIPCM solvation model. It work for small molecules such as Ethanol ..., but for molecule [Co^III(NH3)6]^3+, I always get the error message like 'Out of space in DoRhGr'. I have tried (1) Just solvating the cation Co^3+, the job is fine. (2) Cobalt complex larger than [Co^III(NH3)6]^3+ in gas phase (blyp/DZVP), the job is fine as well. (3) For SCIPCM solvation model, I increase the memory allocation using '#BSUB -M 1000 mb', I still got the error message 'Out of space in DoRhGr'. for the molecule [Co^III(NH3)6]^3+. It seems the SCIPCM solvation model need much more memory than the calculation in gas phase(HF and DFT). In g94 SCIPCM model, it just work for small molecule such as ethanol, pyridine...., is it true? Or I have made mistakes somewhere? Thank for your help, WU J University of Essex Colchester CO4 3SQ UK email wujih@essex.ac.uk PS: (1) my input look like #BSUB -q e5 #BSUB -c 6:00 #BSUB -M 1000 mb rung94_new << EOF %chk=D1bms.chk #P blyp/gen SCF=direct VSHIFT Guess=CheckPoint SCFCyc=100 SCRF=SCIPCM Co 6NH3 3+ solvate blyp/DZVP Co N H 3 1 Co 0 x1 y1 z1 N 0 x2 y2 z2 N 0 x3 y3 z3 ........ 78.3 (2) The error look like Dielectric constant of solvent = 78.300000 Solute cavity defined by isodensity surface of value= 0.000400 au Using Becke method to do surface integrals. Intersections with cavity surface found from nucleus 1 Out of space in DoRhGr. Error termination via Lnk1e in /usr/local/g94_new/l502.exe. Job cpu time: 0 days 0 hours 1 minutes 47.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 sh: 3026 Memory fault: A memory image file is created as "core". From jpcannady@dcrn.e-mail.com Thu Aug 8 10:28:52 1996 Received: from E-MAIL.COM for jpcannady@dcrn.e-mail.com by www.ccl.net (8.7.5/950822.1) id JAA25209; Thu, 8 Aug 1996 09:26:40 -0400 (EDT) From: Message-Id: <199608081326.JAA25209@www.ccl.net> Received: from dcrn.e-mail.com by E-MAIL.COM (IBM VM SMTP V2R3) with BSMTP id 3162; Thu, 08 Aug 96 09:26:23 EDT Date: Thu, 08 Aug 1996 09:25:21 EDT To: chemistry@www.ccl.net X-Sender-Info: J.Pat Cannady VOICE (517)496-6471 FAX (517)496-6243 Intermediates Expertise Center, Central R&D Mail 128 Dow Corning Corp. email = jpcannady@dcrn.e-mail.com MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Subject: CCL:G:Restarting Gaussian And if anyone can help Xose with his question, I have the same one, but it is for G90 running under IBM mainframe (MVS) in batch mode. Any help with combinations of JCL and keywords (from those of you who are familiar) would be appreciated. I have made a couple of stabs but have not cracked the nut yet. I am especially interested in using the Hessian calculated at RHF in a FREQ job for a transition state as the starting point for the TS search at MP2. Pat *** Forwarding note from I1511326--IBMMAIL 08/08/96 08:22 *** Date: Thu, 8 Aug 1996 13:20:05 +0200 (MET DST) From: Xose Manuel Valladares Pernas To: chemistry@ccl.net Subject: CCL:G:Restarting Gaussian Hello, maybe it is a stupid question but I don't know how to restart Gaussian. I am doing the same that it is written in the manual but it doesn't work. After running the initial job that works properly, I sent this one %chk=Co3b #BP86 / LANL2DZ SCF(NoDIIS,Vshift=300) OPT(Restart) But instead of getting the result the output was Restoring state from the checkpoint file "Co3b.chk,-1". FILEIO OPERATION ON NON-EXISTANT FILE. FILEIO: IOPER= 2 IFILNO(1)= -997 LEN= 4504 IPOS= 0 Q= 5887232 Do you know what is my error? Thank you very much Manuel ***************************************************** Manuel Valladares Pernas (famava@uscmail.usc.es) Dpto. Fisica Aplicada Universidade de Santiago de Compostela SPAIN ***************************************************** -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: owner-chemistry@ccl.net -- Original Sender From: Address: famava@usc.es CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html ---- End of mail text Additional SMTP headers from original mail item follow: Received: from www.ccl.net by E-MAIL.COM (IBM VM SMTP V2R3) with TCP; Thu, 08 Aug 96 08:22:55 EDT Received: for chemistry-request@www.ccl.net by www.ccl.net (8.7.5/950822.1) id IAA24890; Thu, 8 Aug 1996 08:17:0 5 -0400 (EDT) Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id HAA24562; Thu, 8 Aug 1996 07:17:0 5 -0400 (EDT) Received: from uscmail.usc.es for famava@usc.es by bedrock.ccl.net (8.7.5/950822.1) id HAA01833; Thu, 8 Aug 1996 07:17:01 -0 400 (EDT) Received: by uscmail.usc.es (5.67b/1.34) id AA27610; Thu, 8 Aug 1996 13:20:06 +0200 Message-Id: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk From saxena@physics.purdue.edu Thu Aug 8 11:16:22 1996 Received: from bohr.physics.purdue.edu for saxena@physics.purdue.edu by www.ccl.net (8.7.5/950822.1) id KAA25874; Thu, 8 Aug 1996 10:25:08 -0400 (EDT) Received: from bohr.physics.purdue.edu (saxena@localhost) by bohr.physics.purdue.edu (8.7.1/3.1ld) id JAA01633; Thu, 8 Aug 1996 09:24:00 -0500 (EST) Message-Id: <199608081424.JAA01633@bohr.physics.purdue.edu> Date: Thu, 8 Aug 1996 09:24:00 -0500 (EST) From: "Virendra K. Saxena" To: chemistry@www.ccl.net Subject: short and long hydrogen bonds Cc: saxena@physics.purdue.edu Does anyone have information on recent (may be last ten years) ab initio or any other calculations for hydrogen bonds of relatively shorter lenghs (as in case of RNA) and the hydrogen bonds of longer lengths (in case of proteins). The original Lippencot-Schroeder model (very emperical) is valid only for a very limited range of bond lengths. Besides, the potential form gives negative force constants for shorter bonds. We are interested in calculating the force constants (and the potential forms) for vareity of hydrogen bonds occuring in RNA and proteins and use them for dynamical calculations. Any help will be very much appreciated. Thanks V. K. Saxena Physics Dept. Purdue University West Lafayette, IN 47906 saxena@physics.purdue.edu (317) 494-9575 From moto@ch.wani.osaka-u.ac.jp Thu Aug 8 13:16:16 1996 Received: from mol.ch.wani.osaka-u.ac.jp for moto@ch.wani.osaka-u.ac.jp by www.ccl.net (8.7.5/950822.1) id MAA26733; Thu, 8 Aug 1996 12:16:38 -0400 (EDT) Received: from anzu.ch.wani.osaka-u.ac.jp (anzu.ch.wani.osaka-u.ac.jp [133.1.77.26]) by mol.ch.wani.osaka-u.ac.jp (8.7.1+2.6Wbeta4/3.4W4.02/18/96) with SMTP id BAA00973; Fri, 9 Aug 1996 01:18:05 +0900 (JST) Message-Id: <9608081612.AA01040@anzu.ch.wani.osaka-u.ac.jp> Date: Fri, 09 Aug 1996 01:12:12 +0900 From: Motohiro NAKANO To: toukie@zui.unizh.ch (Hr Dr. S. Shapiro) Cc: chemistry@www.ccl.net Subject: Re: CCL:Deconvoluting a spectrum In-Reply-To: <9608080643.AA22884@rzurs3.unizh.ch> MIME-Version: 1.0 X-Mailer: AL-Mail 1.22 Content-Type: text/plain; charset=us-ascii Hello, Dr.Shapiro ! > I would like to deconvolute this spectrum into two Gauss- > ian spectral bands so that I can separately examine the two peaks constituting > the principal peak and the shoulder. If your environment allows you to compile a FORTRAN source code, the program LGFIT2 will help you to solve your problem. LGFIT2 A LEAST-SQUARES SPECTRAL CURVE FITTING ROUTINE FOR STRONGLY OVERLAPPING LORENTZIANS OR GAUSSIANS. REF. VON MEERWALL, E., COMP. PHYS. COMMUN. 9 (1975) 117. This program is available from http://www.kfa-juelich.de:80/zam/CompServ/software/mathe/mathsrc/cpc/abmk.cpc -- Motohiro NAKANO Dept. of Applied Chemistry, Osaka University Tel +81-6-850-5770 Fax +81-6-850-5785 From ryanmd@mms.sbphrd.com Thu Aug 8 14:16:21 1996 Received: from phinet.sbphrd.com for ryanmd@mms.sbphrd.com by www.ccl.net (8.7.5/950822.1) id NAA27096; Thu, 8 Aug 1996 13:27:35 -0400 (EDT) Received: from phu198 by phinet.sbphrd.com; (5.65v3.0/1.1.8.2/06Mar95-1250PM) id AA23417; Thu, 8 Aug 1996 13:27:06 -0400 Received: by phu198.um.us.sbphrd.com (951211.SGI.8.6.12.PATCH1042/940406.SGI) for chemistry@www.ccl.net id NAA22185; Thu, 8 Aug 1996 13:27:05 -0400 Date: Thu, 8 Aug 1996 13:27:05 -0400 From: ryanmd@mms.sbphrd.com (Dominic Ryan) Message-Id: <199608081727.NAA22185@phu198.um.us.sbphrd.com> To: chemistry@www.ccl.net Subject: Hydrogen Bonds Check out the work by Steve Sheiner and others. Some of that is in Reviews in Computational Chemistry. There was (and perhaps for some still is) a bit of a brouhaha about very short hydrogen bonds. Some of that came up in Science and Nature in the last year. Those should point you to the relevant literature. __ M. Dominic Ryan (610)-270-6529 SmithKline Beecham Pharmaceuticals Internet: ryanmd@mms.sbphrd.com King of Prussia, PA From owner-chemistry@ccl.net Thu Aug 8 17:16:16 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id RAA28493; Thu, 8 Aug 1996 17:14:17 -0400 (EDT) Received: from nmho05u.rohmhaas.com for THPierce@rohmhaas.com by bedrock.ccl.net (8.7.5/950822.1) id RAA14733; Thu, 8 Aug 1996 17:14:16 -0400 (EDT) Received: by nmho05u.rohmhaas.com; id AA039688984; Thu, 8 Aug 1996 17:16:25 -0400 Received: from monte.br.rohmhaas.com(136.141.238.46) by nmho05u.rohmhaas.com via smap (V3.1.1) id xma012195; Thu, 8 Aug 96 12:51:16 -0400 Received: from brthp.br.rohmhaas.com by monte.br.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA17683; Thu, 8 Aug 1996 12:49:06 -0400 Message-Id: <2.2.32.19960808164118.0071c768@monte.br.rohmhaas.com> X-Sender: rs0thp@monte.br.rohmhaas.com X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 08 Aug 1996 12:41:18 -0400 To: chemistry@ccl.net, CHMINF-L@iubvm.ucs.indiana.edu From: Tom Pierce Subject: NEW URL -Request for "Best Chemistry Web Sites" votes My apologies - the last message had the wrong URL.. a reprise... Dear Folks, The American Chemical Society National meeting is coming this month. Henry Rzepa, Steven Bachrach, and I are putting together the 1996 Best Chemistry Sites electronic poster on August 18th. Please assist us by voing for your selection of Best Site at: http://www.ch.ic.ac.uk/vote.html This poster will be electronically accessible during the ACS conference, and with your help it could be useful to us all. ----- Sincerely, Tom Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From LONGO@NPD.UFPE.BR Thu Aug 8 18:16:16 1996 Received: from npd1.npd.ufpe.br for LONGO@NPD.UFPE.BR by www.ccl.net (8.7.5/950822.1) id SAA28672; Thu, 8 Aug 1996 18:14:30 -0400 (EDT) From: Received: from NPD.UFPE.BR by NPD.UFPE.BR (PMDF V5.0-5 #15862) id <01I81LJ9RG8W8WW5S2@NPD.UFPE.BR> for chemistry@www.ccl.net; Thu, 08 Aug 1996 19:17:51 -0300 Date: Thu, 08 Aug 1996 19:17:51 -0300 Subject: Epoxidation reaction To: chemistry@www.ccl.net Message-id: <01I81LJ9T2428WW5S2@NPD.UFPE.BR> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear CCLers, I'd appreciate if anybody could send me references on epoxidation reactions calculated at semiempirical and/or ab initio levels. I went to CA down to 1984 and came out empty handed... So, any help will be very wellcome. Thanks a lot, Ricardo Longo longo@npd.ufpe.br From owner-chemistry@ccl.net Thu Aug 8 18:22:35 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id RAA28542; Thu, 8 Aug 1996 17:28:22 -0400 (EDT) Received: from nmho05u.rohmhaas.com for THPierce@rohmhaas.com by bedrock.ccl.net (8.7.5/950822.1) id RAA14839; Thu, 8 Aug 1996 17:28:21 -0400 (EDT) Received: by nmho05u.rohmhaas.com; id AA079699828; Thu, 8 Aug 1996 17:30:28 -0400 Received: from monte.br.rohmhaas.com(136.141.238.46) by nmho05u.rohmhaas.com via smap (V3.1.1) id xma011574; Thu, 8 Aug 96 12:49:15 -0400 Received: from brthp.br.rohmhaas.com by monte.br.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA16910; Thu, 8 Aug 1996 12:47:05 -0400 Message-Id: <2.2.32.19960808163916.0071e220@monte.br.rohmhaas.com> X-Sender: rs0thp@monte.br.rohmhaas.com X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 08 Aug 1996 12:39:16 -0400 To: chemistry@ccl.net, CHMINF-L@iubvm.ucs.indiana.edu From: Tom Pierce Subject: Request for "Best Chemistry Web Sites" votes Dear Folks, The American Chemical Society National meeting is coming this month. Henry Rzepa, Steven Bachrach, and I are putting together the 1996 Best Chemistry Sites electronic poster on August 18th. Please assist us by voing for your selection of Best Site at: http://www.ch.ic.ac.uk/infobahn/votes This poster will be electronically accessible during the ACS conference, and with your help it could be useful to us all. ----- Sincerely, Tom Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company."