From chemistry-request@server.ccl.net Thu Dec 31 00:28:09 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA16605 for ; Thu, 31 Dec 1998 00:28:08 -0500 Received: from deamon-cnn-mailer (van-bc8-30.netcom.ca [207.181.73.158]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id AAA06631 Thu, 31 Dec 1998 00:22:06 -0500 (EST) Date: Thu, 31 Dec 1998 00:22:06 -0500 (EST) From: To: Message-Id: <419.436159.89356910jdalton@netcom.ca> Subject: ONLINE CC PROCESSING THE EASY WAY Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Are you paying 10 to 15 percent for your credit card processing fees, with huge setup dollars? STOP PAYING OUT YOUR PROFITS TO PROCESSING! and read on...... No special hardware,software or bandwidth required Get Immediate approvals with a 2.25% Processing fee If your not conducting Credit Card processing on the Web, Why not? GET THE ADVANTAGE........START PROCESSING YOUR CUSTOMERS ORDERS TODAY! http://www.csimerchant.com/R/ID22489C.htm From chemistry-request@server.ccl.net Thu Dec 31 03:43:24 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA16646 for ; Thu, 31 Dec 1998 03:43:24 -0500 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA07719 Thu, 31 Dec 1998 03:37:22 -0500 (EST) Received: from voxopm-e.csc.fi (voxopm-e.csc.fi [128.214.46.23]) by pobox.csc.fi (8.9.0.Beta5/8.9.0.Beta5/CSC/Rtrs-1.22) with ESMTP id KAA03493; Thu, 31 Dec 1998 10:37:17 +0200 (EET) Date: Thu, 31 Dec 1998 10:37:17 +0200 From: Leif Laaksonen X-Sender: laaksone@voxopm.minedu.fi To: Jan Labanowski cc: Michael Nolan , ccl Subject: Re: CCL:Re: Linux vs WindowsNT vs Windows95 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I could not resist putting in my own opinion here... I think Peter Shenkin in his message in this "Linux vs WindowsNT vs Windows95" discussion was extremely good. We all should see this as new advantages in computational chemistry. The development will not stop. We old ones have seen MVS, TSO, JCL, VMS, Univac OS and so on. I can still remember the time when Unix replaced VMS and people where worried about the change. It's the science that matters after all. We, as clever people can always learn new OS, when it's needed. What would be more interesting to discuss is the changing role of computational chemistry. Some 20 years ago we (almost) only had quantum chemistry. Then we got statistical mechanics and molecular dynamics. Now we have extensive databases and data mining. The change has been from creating new data to combining available data to information. I think the interesting things are here not in the trivial OS questions. As I look at all this as an "outsider" I think the computational chemists are extremely introvert people. People mostly think what they can do on their own machine while they should more think what they could do in collaboration with other. As I have already some times pointed out not too much computationally interesting is happening in the computational chemistry (quantum chemistry) field. Just have a look at all the collaborative projects going on the in the biochemistry field where they don't spend too much time in discussion of small trivial details but spend their time and effort do things, independent of OS or hardware. But back to Jan's request. I hope Jan we can meet some day because I firmly believe that Win NT and the Microsoft Visual Studio environment is a far much better development platform for scientific applications than anything available on Unix. This does not mean that my code would be Windows specific! It runs as such also on Unix. I do only part time programming and I would never be able to create this much code on the Unix platform, using the Unix tools, as I can now do with my Windows PC using the Visual Studio product. I'm mostly using C/C++, Digital Visual Fortran, Tcl/Tk and some other bits and pieces. I would never go back to the Unix tools again! On Wed, 30 Dec 1998, Jan Labanowski wrote: > > The problem from my perspective is threefold, and it really does not matter > that UNIX is a better computational environment for science (you may > disagree, if you are a user, and do not actually develop software. This is > my perspective -- I hope I will meet some day a programmer who thinks > that Windows is a better development platform for scientific applications > than UNIX). 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 chemistry-request@server.ccl.net Thu Dec 31 11:22:39 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA16902 for ; Thu, 31 Dec 1998 11:22:38 -0500 Received: from mallard.duc.auburn.edu (mallard2.duc.auburn.edu [131.204.2.23]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA09635 Thu, 31 Dec 1998 11:16:33 -0500 (EST) Received: from localhost (kwonohy@localhost) by mallard.duc.auburn.edu (8.8.8+Sun/8.8.8) with SMTP id KAA10851; Thu, 31 Dec 1998 10:16:35 -0600 (CST) X-Authentication-Warning: mallard.duc.auburn.edu: kwonohy owned process doing -bs Date: Thu, 31 Dec 1998 10:16:35 -0600 (CST) From: Ohyun Kwon X-Sender: kwonohy@mallard2 To: Ning Xie cc: Chemistry@www.ccl.net Subject: Re: CCL:G:Cerius2/Gaussview In-Reply-To: <199812310419.XAA07205@department-of-alchemy.mit.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dr. Xie; I recommend you to use Gaussview rather thn Cerius2 for G98 because I guess the price is cheaper for Gaussview than for Cerius2 visualizer. I don't know what you want from Gaussview or Cerius2, but there are some free softwares for visualization of G98 results such as molden and xmol. I think molden is pretty nice and you don't have to pay. You can download it form the following website(http://www.caos.kun.nl/~schaft/molden/molden.html) freely. Ohyun Kwon Auburn University Auburn, AL 36849 USA On Wed, 30 Dec 1998, Ning Xie wrote: > Hi,there, > Is there anybody ever compared Cerius2 with Gaussview? I've never had a chance > to try out Gaussview but I was told that it is "thumb down". However I am not > so amazed by Cerius2 either. It is kinda difficult for me to decide which to > buy in combination with Gaussian 98. > Thank you for your time and > HAPPY NEW YEAR! > -------------------------------------------------------------------------- > | Ning Xie, Post-doctoral Associate e-mail: ningxie@mit.edu | > | Chemical Engineering Department ning_xie@yahoo.com | > | Massachusetts Institute of Technology Fax: (617)253-6534 | > | 66-057, 77 Massachusetts Avenue Tel: (617)253-6535 (O) | > | Cambridge, MA 02139-4307, USA (781)245-7954 (H) | > -------------------------------------------------------------------------- > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: ningxie@MIT.EDU > 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 > > From chemistry-request@server.ccl.net Thu Dec 31 15:27:23 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA17068 for ; Thu, 31 Dec 1998 15:27:23 -0500 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA11348 Thu, 31 Dec 1998 15:21:13 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id PAA04481 for chemistry@www.ccl.net; Thu, 31 Dec 1998 15:21:13 -0500 (EST) Date: Thu, 31 Dec 1998 15:21:13 -0500 (EST) From: "E. Lewars" Message-Id: <199812312021.PAA04481@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: HEAT OF FORMATION VS> FREE ENERGY 1998 Dec 31, Thursday HEATS OF FORMATION AND FREE ENERGIES There are extensive tabulations (whole books) of heats of formation (enthalpies of formation), and many papers in the literature on ways of calculatig them. Semiempirical methods like AM1 and PM3 are designed to give useful heats of formation. And obviously differences in heats of formation provide an indication of the thermodynamic stability of a compound: deltaH(products) - deltaH(reactant) Question: What about free energies? Aren't these _more_ important, since it is deltaG, not just deltaH, that determines thermodynamic stability? Why doesn't free energt get as much attention in tables and papers as enthalpy? Thanks Happy new year E. Lewars ====================