From chemistry-request@ccl.net Mon Nov 15 04:50:52 2004 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAF9ooYv002504 for ; Mon, 15 Nov 2004 04:50:51 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailserver.unimi.it (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0I77009CYTBQWL)at(mailserver.unimi.it> for chemistry)at(ccl.net; Mon, 15 Nov 2004 11:04:39 +0100 (MET) Received: from [159.149.79.66] (villa.farma.unimi.it [159.149.79.66]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0I7700KCTTA42V)at(smtp.unimi.it> for chemistry)at(ccl.net; Mon, 15 Nov 2004 11:03:40 +0100 (MET) Date: Mon, 15 Nov 2004 11:08:45 +0100 From: Giulio Vistoli Subject: VEGAZZ release To: CCL Message-id: <4198802D.8020308)at(unimi.it> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7BIT X-Accept-Language: en-us, en User-Agent: Mozilla Thunderbird 0.7.2 (Windows/20040707) X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCLers, We are proud to announce that the next generation of the VEGA package for Windows is now available (http://www.ddl.unimi.it/vega/index.htm) with new powerful features: - Introduction of the HyperDrive technology for an incredible computational speed. - New graphic interface. - Improved graphic performances (lighting engine and customizable view). - Tube and trace visualization modes. - Fast solid and mesh surface calculation & multiple surface management. - Support for stereo devices and for distributed OpenGL rendering. - MLP/Virtual logP included in the standard version. - Add aminoacid side chain function. - Tools to check protein structures. - Enhanced image rendering capabilities. - LaTex, PDF, PostScript and Encapsulated PostScript export. The VEGA team Alessandro Pedretti & Giulio Vistoli From chemistry-request@ccl.net Mon Nov 15 05:42:38 2004 Received: from hartree4.UGent.be (hartree4.ugent.be [157.193.91.12]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAFAgcYv007314 for ; Mon, 15 Nov 2004 05:42:38 -0500 Received: from hartree4.UGent.be (localhost [127.0.0.1]) by hartree4.UGent.be (8.12.8/8.12.8) with ESMTP id iAFA9Doo025078; Mon, 15 Nov 2004 11:09:13 +0100 Received: from localhost (tom@localhost) by hartree4.UGent.be (8.12.8/8.12.8/Submit) with ESMTP id iAFA9BB1025074; Mon, 15 Nov 2004 11:09:11 +0100 Date: Mon, 15 Nov 2004 11:09:11 +0100 (CET) From: Tom Kuppens To: chemistry!at!ccl.net cc: David van der Spoel , Gustavo Seabra Subject: Re: CCL:G03 with Fedora? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > >I just wonder if anyone has any experience installing Gaussian 03 in any > >version of Fedora Core. We are about to intall Fedora Core 3, but I'd > >like to be sure Gaussian would run there first. > I have it running on Fedora 3 on Athlon 64, you need RHEL to compile it > though (since the compiler only works there). The athlon is not very > stable, but that is probably due to the disk. I've installed g03rB05 on FC3 on a PIV machine without any problem. Looks very stable! You can install PGI but you have to make a minor alteration in the PGI install script (can I post pieces of PGI install code here ... ?) I have not tried to install TCP/IP Linda. greetz, Tom Kuppens Research group Quantumchemistry Department of Inorganic and Physical Chemistry WE06V Ghent University Krijgslaan 281 - S3, 9000 Ghent, Belgium Tel +32(0)9 264 4444 Fax +32(0)9 264 4983 -- http://allserv.UGent.be/~tkuppens ---- Life is so uncertain - eat dessert first. -- Anonymous From chemistry-request@ccl.net Mon Nov 15 10:06:56 2004 Received: from mail.ic.sunysb.edu (mail.ic.sunysb.edu [129.49.1.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAFF6tc8027587 for ; Mon, 15 Nov 2004 10:06:55 -0500 Received: from postal.ic.sunysb.edu (mail [129.49.1.4]) by mail.ic.sunysb.edu (8.13.1/8.13.1) with SMTP id iAFFHACa015728 for ; Mon, 15 Nov 2004 10:20:45 -0500 (EST) Received: from smtp.ic.sunysb.edu ([129.49.1.24]) by postal.ic.sunysb.edu (SMSSMTP 4.0.0.59) with SMTP id M2004111510204532498 for ; Mon, 15 Nov 2004 10:20:45 -0500 Received: from sparky.ic.sunysb.edu (daemon.-at-.sparky.ic.sunysb.edu [129.49.1.3]) by smtp.ic.sunysb.edu (8.13.1/8.13.1) with ESMTP id iAFFKiQR023322 for ; Mon, 15 Nov 2004 10:20:44 -0500 (EST) Received: from localhost (yonyang@localhost) by sparky.ic.sunysb.edu (8.12.10/8.12.9) with ESMTP id iAFFKe4l007207 for ; Mon, 15 Nov 2004 10:20:44 -0500 (EST) Date: Mon, 15 Nov 2004 10:20:40 -0500 (EST) From: Yong Liang Yang To: chemistry.-at-.ccl.net Subject: Monte carlo docking in constant temperature Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL users: I am asking a recommendation of packages or codes which could run Monte Carlo docking in a fixing temperature, say 500k. I would like to use a code which could use temperature as an input parameter. (not simmulated annealing procedure) Any input will be highly appreciated! Cheers Yong --------- Stony Brook From chemistry-request@ccl.net Mon Nov 15 13:09:13 2004 Received: from smtp2.Stanford.EDU (smtp2.Stanford.EDU [171.67.16.125]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAFI9Cc8009565 for ; Mon, 15 Nov 2004 13:09:12 -0500 Received: from elaine18.Stanford.EDU (elaine18.Stanford.EDU [171.64.15.83]) by smtp2.Stanford.EDU (8.12.11/8.12.11) with ESMTP id iAFIN1Pv031566 for ; Mon, 15 Nov 2004 10:23:01 -0800 Received: (from liviu@localhost) by elaine18.Stanford.EDU (8.12.10/8.12.9) id iAFIN0TW002013; Mon, 15 Nov 2004 10:23:00 -0800 (PST) Date: Mon, 15 Nov 2004 10:23:00 -0800 (PST) From: Liviu Mihail Mirica To: chemistry~at~ccl.net Subject: :G03 with Fedora, on dual processor machine In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi all, I also have a question regarding installing and running Gaussian 03 on a dual Xeon machine running Fedora Core 3. I have installed G03, and everything seems to work fine, except that it doesn't want to run a job on both cpu's even if i have the nproc=2 command. Do anyone have any idea what could be the problem? did i forgot to do/change something? two separate jobs work each on one cpu, so the operating system seems to work on both cpus. Installation in the same way on a RedHat 9 system works fine. thanks for your help. Liviu > > >I just wonder if anyone has any experience installing Gaussian 03 in any > > >version of Fedora Core. We are about to intall Fedora Core 3, but I'd > > >like to be sure Gaussian would run there first. > > I have it running on Fedora 3 on Athlon 64, you need RHEL to compile it > > though (since the compiler only works there). The athlon is not very > > stable, but that is probably due to the disk. > > I've installed g03rB05 on FC3 on a PIV machine without any problem. > Looks very stable! You can install PGI but you have to make a minor > alteration in the PGI install script (can I post pieces of PGI install > code here ... ?) > I have not tried to install TCP/IP Linda. > > greetz, > Tom Kuppens > > Research group Quantumchemistry > Department of Inorganic and Physical Chemistry WE06V > Ghent University > Krijgslaan 281 - S3, 9000 Ghent, Belgium > Tel +32(0)9 264 4444 > Fax +32(0)9 264 4983 > -- > http://allserv.UGent.be/~tkuppens > ---- > Life is so uncertain - eat dessert first. > -- Anonymous > > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY~at~ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST~at~ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow~at~nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > ************************** Liviu Mihail Mirica tel: 650-497-3188 35 Angell Court, Apt. 102 email: liviu~at~stanford.edu Stanford, CA 94305, USA