From chemistry-request@server.ccl.net Sat Dec 19 09:54:33 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 JAA06816 for ; Sat, 19 Dec 1998 09:54:32 -0500 Received: from tehama.criticalpath.net (burnett.paix.cp.net [209.228.15.43]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA02813 Sat, 19 Dec 1998 09:51:10 -0500 (EST) Message-Id: <199812191451.JAA02813@www.ccl.net> Received: (cpmta 20287 invoked from network); 19 Dec 1998 06:51:11 -0800 Received: from r1m103.cybercable.tm.fr (HELO cristal.cybercable.tm.fr) (195.132.1.103) by smtp.cristal.org with SMTP; 19 Dec 1998 06:51:11 -0800 X-Sent: 19 Dec 1998 14:51:11 GMT X-Sender: pop@mail.cristal.org X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Sat, 19 Dec 1998 15:53:35 +0100 To: chemistry@www.ccl.net From: Armel Le Bail Subject: Re: CCL:New year -> new ideas for chemistry software Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id JAA06817 At 11:51 19/12/98 +0100, Ferenc Csizmadia wrote: >I would like to know your opinion about future trends in chemical >software development. What will be the hottest topics in the near >future? What are the areas that need new approaches from program >developers? How to determine crystal structures from powder diffraction data is still hot topic. The 5 last years have seen the emergence of many ways of locating optimally a molecular model inside a cell (Monte Carlo, simulated annealing, genetic algorithm, packing considerations, optimized grid search,...). It seems that developers believe that pharmaceutical companies are, or will be interested. You cannot find any of these new softwares in the public domain, nor in the commercial one ! See http://www.cristal.org/iniref.html for more details Structure/properties prediction is the way to continue to explore, not really new, but not really successful till now. Armel Le Bail - Université du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France http://www.cristal.org/ From chemistry-request@server.ccl.net Sat Dec 19 17:20:15 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 RAA06933 for ; Sat, 19 Dec 1998 17:20:14 -0500 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA03732 Sat, 19 Dec 1998 17:16:45 -0500 (EST) Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.14]) by ccshst09.cs.uoguelph.ca (8.8.6/8.8.6) with SMTP id RAA13701; Sat, 19 Dec 1998 17:16:30 -0500 (EST) Date: Sat, 19 Dec 1998 17:16:30 -0500 (EST) From: Ruth Tanner X-Sender: rtanner@ccshst01 To: "Lic. Domingo M. Vera" cc: chemistry@www.ccl.net Subject: Re: CCL:G:Linux vs Windows 95 vs Windows NT In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sat, 19 Dec 1998, Lic. Domingo M. Vera wrote: > Dear Ruth > Perhaps you expect an answer such as "Linux can run g94 jobs faster > than Windows" or "Linux is really a multi-tasking, multi-user, networked OS", > etc.. I'm no fan of Windows but I want to set up an inexpensive system that can be easily maintained when I'm not the sys admin anymore. Besides --- I love Unix, but not everyone shares my feelings. If I want to convince my supervisor that Unix is the way to go, I need some stats about running time and efficiency (specifically regarding Gaussian 98) that show that Unix is the preferred platform. In terms of cost Unix can be the much more expensive option... On Gaussian's web page (www.gaussian.com), they list the price of Gaussian 98 for Windows being $600 (academic price including assorted documentation) while the Unix version is $2000 (for a New site-wide license for a single machine type - Academic) plus Utilities ($200). If you have a site-wide license for a single machine type (say SGI hardware) then you can add an additional machine type for $200. [Everything I have quoted from the web page is in US dollars] Ruth ----------------------------------------------------------------------------- Ruth Tanner rtanner@uoguelph.ca Masters Student in Physical Chemistry Chemistry Department B.Sc. Chemical Physics (Co-op) Minor in English Literature University of Guelph http://www.uoguelph.ca/~rtanner/ ---------------------------------------------------------------------------- "The only way to atone for being occasionally a little over-dressed is by being always absolutely over-educated." Oscar Wilde ============================================================================ From chemistry-request@server.ccl.net Sat Dec 19 19:34:05 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 TAA06959 for ; Sat, 19 Dec 1998 19:34:05 -0500 Received: from ganimedes.overnet.com.ar (ns1.overnet.com.ar [200.10.96.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA03940 Sat, 19 Dec 1998 19:30:36 -0500 (EST) Received: from carpincho.overnet.com.ar (carpincho.overnet.com.ar [200.10.96.19]) by ganimedes.overnet.com.ar (8.8.7/8.8.3) with ESMTP id VAA16524 for ; Sat, 19 Dec 1998 21:42:03 -0300 Received: from nppp192.overnet.com.ar (nppp192.overnet.com.ar [200.16.162.205]) by carpincho.overnet.com.ar (8.8.8/8.8.5) with SMTP id VAA19165 for ; Sat, 19 Dec 1998 21:41:34 -0300 Message-Id: <3.0.6.16.19981219212913.1acf6386@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (16) Date: Sat, 19 Dec 1998 21:29:13 To: chemistry@www.ccl.net From: "Dr. Daniel Glossman" Subject: Mulliken bond orders in G94W Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters: Is there anybody who can tell how to estimate (or extract) the Mulliken bond orders for a molecule from a Gaussian 94W calculation? Also, how to read the output for bond orders in a NBO calculation within G94W. Thanks in advance Daniel Glossman glossman@overnet.com.ar