From charwel@chrs1.chem.lsu.edu Sat Oct 25 13:32:59 1997 Received: from chrs1.chem.lsu.edu for charwel@chrs1.chem.lsu.edu by www.ccl.net (8.8.3/950822.1) id NAA15463; Sat, 25 Oct 1997 13:27:58 -0400 (EDT) Received: by chrs1.chem.lsu.edu (AIX 4.1/UCB 5.64/4.03) id AA27684; Sat, 25 Oct 1997 12:32:10 -0500 Date: Sat, 25 Oct 1997 12:32:09 -0500 (CDT) From: Chris Harwell To: CHEMISTRY@www.ccl.net Subject: Software from "Compute Simulations in Liquids" Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hello, 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? The ftp server given (128.84.253.7 cheme.tn.cornell.edu) is no longer excepting statmech as login and passowrd, nor is it accepting annonymous. Upon a cursory glance at the CCL archives and QCPE I was unable to locate them. The only other contact given is snail mail in the UK.... Anyone have suggestions or pointers? Chris charwel@chrs1.chem.lsu.edu "Everything positive originates in a positive attitude from someone" :> From chburger@aci.unizh.ch Sat Oct 25 14:33:02 1997 Received: from rzusuntk.unizh.ch for chburger@aci.unizh.ch by www.ccl.net (8.8.3/950822.1) id NAA15522; Sat, 25 Oct 1997 13:46:09 -0400 (EDT) Received: [from rzusgi.unizh.ch (chburger@rzusgi.unizh.ch [130.60.64.19]) by rzusuntk.unizh.ch (8.8.5/SMI-5.23) with SMTP id TAA05859 for ; Sat, 25 Oct 1997 19:46:06 +0200 (MET DST)] Date: Sat, 25 Oct 1997 19:46:05 +0200 (MDT) From: "Dr. Peter Burger" To: CHEMISTRY@www.ccl.net Subject: CCL:Model Builders for LINUX Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL fellows, 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). My question now is: Is there such a program available either in public domain or as commercial product? Something like Spartan (perhaps the ultimate) or PCMODEL would be just great (since both companies are also concerned about inorganic chemists like me). Perhaps, one could convince people from Wavefunction and other companies that the LINUX/Intel platform is definitely a market for computational chemistry software, examples include already Gaussian94, Gamess, Turbomole, Jaguar etc. Care to comment? Any programs around there to be used? Switching back and forward to WINNT/WIN95 is not really too convenient. Peter P.S. Don't get me wrong - I am referring to molecular model builders not just _viewers_ as for example Rasmol. ------------------------------- Peter Burger Anorg.-Chem. Institut University of Zuerich chburger@aci.unizh.ch ~ From boufer@cennas.nhmfl.gov Sat Oct 25 15:32:59 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id PAA15641; Sat, 25 Oct 1997 15:00:21 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id PAA08253 for ; Sat, 25 Oct 1997 15:00:23 -0400 (EDT) Date: Sat, 25 Oct 1997 15:00:23 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Perturbation function. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, I would like to construct the perturbation function corresponding to a one-electron perturbation operator. Is there any program or a simple computational approach allowing one to achieve this task ? Thanks all. From bruno@antas.agraria.uniss.it Sat Oct 25 19:33:01 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id TAA16122; Sat, 25 Oct 1997 19:20:08 -0400 (EDT) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Sun, 26 Oct 97 01:21:12 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA85766; Sun, 26 Oct 97 01:20:23 +0200 Date: Sun, 26 Oct 1997 01:18:36 +0100 (NFT) From: "Dr. Bruno Manunza" To: Chris Harwell Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Software from "Compute Simulations in Liquids" In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sat, 25 Oct 1997, Chris Harwell wrote: > hello, > > 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? > The ftp server given (128.84.253.7 cheme.tn.cornell.edu) is no > longer excepting statmech as login and passowrd, nor is it accepting > annonymous. Upon a cursory glance at the CCL archives and QCPE I was > unable to locate them. The only other contact given is snail mail in the > UK.... > Anyone have suggestions or pointers? > > Chris Dear Chris, you'll find them at: http://www.dl.ac.uk/CCP/CCP5/librar.html#ALLENTID Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it