From chmlamyl@nus.edu.sg Sat Dec 13 03:16 EST 1997 Received: from imc01.ex.nus.edu.sg for chmlamyl@nus.edu.sg by bedrock.ccl.net (8.8.6/950822.1) id DAA09472; Sat, 13 Dec 1997 03:16:32 -0500 (EST) Received: by imc01.ex.nus.edu.sg with Internet Mail Service (5.5.1960.3) id ; Sat, 13 Dec 1997 16:15:04 +0800 Message-ID: <4B0D7BF452B9D011899D0020AFFBEE6136A84D@exs03.ex.nus.edu.sg> From: Lam Yulin To: chemistry@www.ccl.net Subject: 98.12.07 1st Singapore Chem. Conf Date: Sat, 13 Dec 1997 16:14:45 +0800 Dear Sir The Department of Chemistry at the National University of Singapore and the Singapore National Institute of Chemistry are jointly organising the First Singapore Chemical Conference scheduled to be held on 7-9 December 1998. I wonder if you could kindly post our announcement in the conference listing webpage of CCL. The website of the First Singapore Chemical Conference is http://www.science.nus.sg/~chem/scc.htm. Thanking you in advance Dr Lam Yulin Secretary, Organizing Committee SCC-1 From Wally@CompChem.com Wed Dec 17 01:44:08 1997 Received: from pop.netgate.net for Wally@CompChem.com by www.ccl.net (8.8.3/950822.1) id AAA02312; Wed, 17 Dec 1997 00:55:10 -0500 (EST) Received: from [205.214.163.54] (pm3-54.netgate.net [205.214.163.54]) by pop.netgate.net (8.8.5/8.8.5) with ESMTP id XAA01812; Tue, 16 Dec 1997 23:24:34 -0800 (PST) X-Sender: wally@ng.netgate.net Message-Id: In-Reply-To: <3495E18D.F85F6D4C@kodak.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 16 Dec 1997 21:54:53 -0800 To: mckelvey@kodakr.kodak.com, chemistry@www.ccl.net From: "Walter E. Reiher III" Subject: Re: CCL:Compress/Uncompress/TAR for NT or MsW3.11 At 2:03 AM +0000 12/16/97, John McKelvey wrote: >Can anyone point me to utilities for either W3.11 or WNT4.0 that >perform the equivalent of the Unix Compress/Uncompress and TAR >functionalities? In addition to Wayne Huang's pointers, see: - Software from the Info-ZIP project, http://www.cdrom.com/pub/infozip/ This is a freeware implementation of zip/unzip, compatible with PKZIP. It comes with source code and is portable to a number of platforms; I've built and used it under WfW 3.11, NT, and various UNIXes. These .zip archives are compatible across all of supported platforms. - These are command line programs, lacking the nice GUI of WinZip. - If you're not familiar with PKZIP, it's both an archiver and compressor; equivalent to 'tar cf selection.tar selection; compress selection.tar', except that ZIP's compression is generally better than UNIX compress/ uncompress. - For an NT implementation of tar, compress, uncompress and lots of other UNIX utilities, see the MKS Toolkit, http://www.mks.com/solution/tk/ It's a nice solution for providing a UNIX-like environment under NT, including a Korn shell. - This tar works on .tar files; don't expect it to work with tapes! Hope this helps, Wally ======================================================================== Walter E. Reiher III, Ph.D. mailto:Wally_Reiher@cc.Chiron.com Computational Chemistry Drug Discovery Research Chiron Corporation 4560 Horton Street voice 510-923-3319 Emeryville, CA 94608-2916 fax 510-923-3360 From GLASSER@AURUM.CHEM.WITS.AC.ZA Wed Dec 17 02:40:48 1997 Received: from caesar.wits.ac.za for GLASSER@AURUM.CHEM.WITS.AC.ZA by www.ccl.net (8.8.3/950822.1) id BAA02845; Wed, 17 Dec 1997 01:47:25 -0500 (EST) Received: from aurum.chem.wits.ac.za (aurum.chem.wits.ac.za [146.141.18.2]) by caesar.wits.ac.za (8.8.7/8.8.5) with ESMTP id IAA00530; Wed, 17 Dec 1997 08:48:03 +0200 (GMT) Received: from CHEMISTRY/SpoolDir by aurum.chem.wits.ac.za (Mercury 1.20); 17 Dec 97 08:48:57 GMT +2:00 Received: from SpoolDir by CHEMISTRY (Mercury 1.20); 17 Dec 97 08:48:37 GMT +2:00 From: "Leslie Glasser" Organization: CHEMISTRY - WITS UNIVERSITY To: Alfredo Simas , chemistry@www.ccl.net Date: Wed, 17 Dec 1997 08:48:33 GMT + 2:00 Subject: Re: CCL:Forcefield for carbonates Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <789D0F57C7@aurum.chem.wits.ac.za> Dear Alexandre and others: > Does anyone know of a specific forcefield for the computation of > crystals or clusters of calcium carbonate? See GA Jackson and GD Price, Mol. Sim., 9(1992),175 Also see KJ Roberts et al., J Chem Soc, Faraday Trans 91(1995), 4133- 8 and GB Telfer et al., Acta Cryst., A53 (1997) 415-420 for references to other ionic systems. The Catlow group at Royal Institution, London, is most deeply involved in these developments. Leslie ============================================================== (Prof.) Leslie Glasser Dept. of Chemistry E-mail: glasser@aurum.chem.wits.ac.za Univ. of Witwatersrand Tel: Intl + 27 11 716-2070 P. O. WITS 2050 Fax: Intl + 27 11 339-7967 South Africa Home Pages: University http://sunsite.wits.ac.za Chemistry http://www.chem.wits.ac.za ====================================================================== From shin@hermes.fju.edu.tw Wed Dec 17 03:40:50 1997 Received: from hermes.fju.edu.tw for shin@hermes.fju.edu.tw by www.ccl.net (8.8.3/950822.1) id DAA03290; Wed, 17 Dec 1997 03:19:26 -0500 (EST) Received: by hermes.fju.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA12467; Wed, 17 Dec 1997 14:27:55 +0800 Date: Wed, 17 Dec 1997 14:27:55 +0800 From: shin@hermes.fju.edu.tw (Shin-Inn Chen) Message-Id: <9712170627.AA12467@hermes.fju.edu.tw> To: chemistry@www.ccl.net Subject: CIS method for excited states near netters: is it meaning for using CIS method to predict excited states of system containing a set of slightly positive virtual orbitals(i.e., LUMO is 0.0037 hartrees) ? any references will be appreciated ^__^ From tamasgunda@tigris.klte.hu Wed Dec 17 03:45:46 1997 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.8.3/950822.1) id DAA03307; Wed, 17 Dec 1997 03:23:03 -0500 (EST) Message-Id: <199712170823.DAA03307@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Wed, 17 Dec 1997 09:18:03 +0100 Comments: Authenticated sender is From: "Tamas Gunda" To: chemistry@www.ccl.net Date: Wed, 17 Dec 1997 09:18:02 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: CCL:Compress/Uncompress/TAR for NT or MsW3.11 Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) > > > CCLers: > > Can anyone point me to utilities for either W3.11 or WNT4.0 that > perform the equivalent of the Unix Compress/Uncompress and TAR > functionalities? > > Thanks! > > John The best 3rd generation compression utility maybe ZipMagic & PowerDesk from Mijenix. See www.mijenix.com Tamas Gunda ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From laaksone@csc.fi Wed Dec 17 04:40:52 1997 Received: from pobox.csc.fi for laaksone@csc.fi by www.ccl.net (8.8.3/950822.1) id EAA03506; Wed, 17 Dec 1997 04:09:26 -0500 (EST) Received: from voxopm.minedu.fi (voxopm-e.csc.fi [128.214.46.23]) by pobox.csc.fi (8.8.8/8.8.8/CSC/Rtrs-1.13) with ESMTP id LAA23834 for ; Wed, 17 Dec 1997 11:09:26 +0200 (EET) Received: from laaksonen.csc.fi (laaksonen.csc.fi [193.166.1.75]) by voxopm.minedu.fi (8.8.8/8.8.8/CSC/Svrs-3.18) with SMTP id LAA28045 for ; Wed, 17 Dec 1997 11:09:25 +0200 (EET) Date: Wed, 17 Dec 1997 11:11:19 +0200 (GFT Standard Time) From: Leif Laaksonen To: chemistry@www.ccl.net Subject: gOpenMol version 1.0 for Linux now available Message-ID: X-X-Sender: laaksone@laaksonen.csc.fi MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, The gOpenMol v. 1.0 for Linux using Mesa is finally available at: http://laaksonen.csc.fi/gopenmol/ Have fun! Regards, -leif laaksonen ------------------------------------------------------------------- Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From qfsaulo@usc.es Wed Dec 17 12:40:56 1997 Received: from uscmail.usc.es for qfsaulo@usc.es by www.ccl.net (8.8.3/950822.1) id MAA05534; Wed, 17 Dec 1997 12:05:08 -0500 (EST) Received: from localhost (qfsaulo@localhost) by uscmail.usc.es (8.8.5/8.8.5) with SMTP id SAA13378 for ; Wed, 17 Dec 1997 18:04:37 +0100 (MET) Date: Wed, 17 Dec 1997 18:04:37 +0100 (MET) From: Saulo Vazquez Rodriguez To: CHEMISTRY@www.ccl.net Subject: TZ2P basis set for Cl and Br Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters: I would like to know where I could find the TZ2P basis set for Cl and Br in gaussian format. Thanks for your help. Saulo Vazquez (qfsaulo@usc.es) From elewars@alchemy.chem.utoronto.ca Wed Dec 17 19:40:56 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id SAA07126; Wed, 17 Dec 1997 18:51:26 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id SAA11152 for chemistry@www.ccl.net; Wed, 17 Dec 1997 18:51:25 -0500 (EST) Date: Wed, 17 Dec 1997 18:51:25 -0500 (EST) From: "E. Lewars" Message-Id: <199712172351.SAA11152@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: MOLECULAR MECH QUESTIONS 1997 Dec 17 Hello, Molecular mechanics (MM) gives strain energies. Questions: Are these statements correct ? : (1) Strain energy differences are enthalpy differences (deltaH). (If true, then deltaH under what conditions--zero K? room temp? I suppose it depends on the parameterization of the force field: k_stretch etc might have been for, say, 0 K...?) (2) MM programs that calculate frequencies can in principle calculate entropies and thus free energies. ------------ Thanks E. Lewars =================================