From chemistry-request@ccl.net Wed Apr 14 02:00:10 2004 Received: from pony.its.uwo.ca (pony.its.uwo.ca [129.100.2.63]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3E709uR025608 for ; Wed, 14 Apr 2004 02:00:09 -0500 Received: from spork.its.uwo.ca (ride.its.uwo.ca [10.10.10.10]) by pony.its.uwo.ca (8.12.10/8.12.10) with ESMTP id i3E70YAg019960 for ; Wed, 14 Apr 2004 03:00:34 -0400 (EDT) Received: from localhost (blimp.its.uwo.ca [129.100.3.140]) by spork.its.uwo.ca (8.12.10/8.12.10) with ESMTP id i3E70Xkk012824 for ; Wed, 14 Apr 2004 03:00:33 -0400 Received: from HSE-Toronto-ppp310013.sympatico.ca (HSE-Toronto-ppp310013.sympatico.ca [64.231.90.183]) by mail.uwo.ca (IMP) with HTTP for ; Wed, 14 Apr 2004 03:00:32 -0400 Message-ID: <1081926032.407ce1904eca6=at=mail.uwo.ca> Date: Wed, 14 Apr 2004 03:00:32 -0400 From: njmosey=at=uwo.ca To: chemistry=at=ccl.net Subject: Tight-binding molecular dynamics MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.3 X-Originating-IP: 64.231.90.183 X-Spam-Score: 0.339 () NO_REAL_NAME X-Scanned-By: MIMEDefang 2.39 X-Spam-Status: No, hits=5.4 required=7.5 tests=NO_REAL_NAME,RCVD_IN_DYNABLOCK, RCVD_IN_NJABL,RCVD_IN_NJABL_DIALUP,RCVD_IN_SORBS,SARE_ADLTSUB2 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, We are interested in doing some tight-binding DFT molecular dynamics simulations but we are having difficulty locating programs to do this. If anyone is aware of such programs would you please let me know. Thanks, Nick Mosey PhD Candidate Department of Chemistry The University of Western Ontario London, Ontario, Canada N6A 5B7 voice: (519) 661-2111 ext. 86353 fax: (519) 661-3022 email: njmosey=at=uwo.ca From chemistry-request@ccl.net Wed Apr 14 08:18:13 2004 Received: from smtp4.server.rpi.edu (smtp4.server.rpi.edu [128.113.2.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3EDIAuR005649 for ; Wed, 14 Apr 2004 08:18:10 -0500 Received: from rpi.edu (voldemort-11.dynamic2.rpi.edu [128.113.134.176]) by smtp4.server.rpi.edu (8.12.8/8.12.8) with ESMTP id i3EDIdFQ017205; Wed, 14 Apr 2004 09:18:39 -0400 Message-ID: <407D3A11.48EB3325{at}rpi.edu> Date: Wed, 14 Apr 2004 09:18:09 -0400 From: "Curt M. Breneman" X-Mailer: Mozilla 4.8 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry{at}ccl.net, qsar_society{at}accelrys.com Subject: Late reminder - CCG Excellence Award applications - Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Scanned-By: CanIt (www . canit . ca) 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 A last-minute reminder.......! Applications for CCG Excellence Awards were due April 9th, 2004 for the Philadelphia National ACS Meeting in the Fall of 2004. However, due to the proximity of the deadline to the last ACS meeting, it is still possible to send in applications until Friday, April 16th at which point we must have all application materials, and your abstracts must be entered into the ACS OASys system. The abstract deadlines for OAsys submission to the COMP Division is April 16th, so we plan to announce winners by this date. Application for these awards is a two-step process. First, an application for the Award must be submitted to the Treasurer of the COMP division for consideration by a panel of experts. The application consists of an extended (2-page) abstract of the poster or presentation along with a letter of support from the research advisor, a two page CV, and a personal statement. Electronic submission via E-mail attachment is preferred. Secondly, an abstract of a poster or oral presentation in the COMP program must be submitted through the ACS OASYS system for online submissions prior to the deadline for the meeting at which the awards will be presented (Philadelphia, in this case). Awardees are chosen on the basis of the quality and significance of the research to be presented, as well as the strength of the supporting letter and other materials. All graduate students are encouraged to submit applications for the Awards. Students from the same research group are encouraged to apply. Students from research groups that have won awards at previous ACS meetings are also encouraged to submit applications. Awards will be given only to those individuals making presentations, and not to co-authors. For questions, contact: Prof. Curt M. Breneman; Treasurer, ACS COMP Division; RPI Department of Chemistry; 110 8th St.; Troy, NY 12180 To see photos and details of previous winners, see: http://membership.acs.org/C/COMP/CCG/ccg.html#winners From chemistry-request@ccl.net Wed Apr 14 08:21:39 2004 Received: from smtp4.server.rpi.edu (smtp4.server.rpi.edu [128.113.2.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3EDLcuR005855 for ; Wed, 14 Apr 2004 08:21:38 -0500 Received: from rpi.edu (voldemort-11.dynamic2.rpi.edu [128.113.134.176]) by smtp4.server.rpi.edu (8.12.8/8.12.8) with ESMTP id i3EDM7FQ018720; Wed, 14 Apr 2004 09:22:07 -0400 Message-ID: <407D3AE1.A8D7387E:at:rpi.edu> Date: Wed, 14 Apr 2004 09:21:37 -0400 From: "Curt M. Breneman" X-Mailer: Mozilla 4.8 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry:at:ccl.net, qsar_society:at:accelrys.com Subject: Final Reminder - Philadelphia ACS Emerging Technologies in Computational Chemistry Competitive Symposium Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Scanned-By: CanIt (www . canit . ca) 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 =============THIRD (and FINAL) ANNOUNCEMENT============== (Please do not be put off by the "Invitation Only" designation on the OASys entry for this Symposium! You must enter your abstract there in addition to submitting materials to me no later than Friday, April 16th. Selected presentations will remain in that symposium time slot, and others will be reassigned to appropriate symposia after the finall competitor list has been announced.) Dear Computational Chemists and friends, This message is to remind everyone that the FIFTH annual Emerging Technologies in Computational Chemistry Symposium will take place at the Philadelphia ACS National Meeting this Fall. This COMP Division symposium is sponsored by Schrodinger, Inc who generously provides a $1,000 prizefor the best presentation of the afternoon as determined by a panel of experts. Here's a copy of the announcement that's on the COMP Division website (http://membership.acs.org/C/COMP): ================= The Computers in Chemistry Division (COMP) of the ACS expects to hold the fourth annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Philadelphia, USA, August 22-26, 2004. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated by a Panel of Experts based on the impact the research will have on the future of computational chemistry and allied sciences. The symposium will be ideal for presenting your latest and best research on new techniques and software development. Schrodinger, Inc., will again sponsor a $1000 prize for the best talk at the symposium. All are invited to participate. To participate, it is necessary to submit a regular short ACS abstract via http://oasys.acs.org/ by April 16th, 2004. It is also necessary to email a long (~1000-word) abstract to the organizer (Curt M. Breneman, RPI Chemistry) by the same date (April 16, 2004). The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified by the end of April. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Inquiries and application materials should sent electronically to: Prof. Curt M. Breneman Department of Chemistry Rensselaer Polytechnic Institute Troy, NY 12180 E-mail: brenec:at:rpi.edu ====================================== See you in Philadelphia! Curt Breneman RPI Chemistry From chemistry-request@ccl.net Wed Apr 14 06:19:16 2004 Received: from oceanite.ens-lyon.fr (oceanite.ens-lyon.fr [140.77.1.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3EBJDuR001827 for ; Wed, 14 Apr 2004 06:19:13 -0500 Received: from localhost (oceanite.ens-lyon.fr [127.0.0.1]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id C68FD3204B8 for ; Wed, 14 Apr 2004 13:19:29 +0200 (CEST) Received: from oceanite.ens-lyon.fr ([127.0.0.1]) by localhost (oceanite [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 30485-02 for ; Wed, 14 Apr 2004 13:19:29 +0200 (CEST) Received: from ens-lyon.fr (unknown [140.77.2.15]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id 9A1FF3204B6 for ; Wed, 14 Apr 2004 13:19:29 +0200 (CEST) Message-ID: <407D3B2E.5050309/at/ens-lyon.fr> Date: Wed, 14 Apr 2004 13:22:54 +0000 From: Paul Fleurat-Lessard Reply-To: Paul.Fleurat-Lessard/at/ens-lyon.fr User-Agent: Mozilla/5.0 (X11; U; Linux i686; fr; rv:1.3.1) Gecko/20030428 X-Accept-Language: fr-fr, en-us, en MIME-Version: 1.0 To: chemistry/at/ccl.net Subject: Compiling g03 with ifc Content-Type: text/plain; charset=ISO-8859-1; format=flowed X-Virus-Scanned: by amavisd-new-20030616-p7 (Debian) at ens-lyon.fr X-Spam-Status: No, hits=2.0 required=7.5 tests=NO_RDNS,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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i3EBJGuR001831 Dear CClers, We have bought Gaussian 2003 some time ago, and we discovered that we cannot compile it with the version of pgf we have. Has any of you tried to compile g03 with ifc ? Thanks in advance, Paul. -- Fleurat-Lessard Paul, Lecturer e-mail: Paul.Fleurat-Lessard/at/ens-lyon.fr Laboratoire de Chimie Ecole Normale Supirieure de Lyon Tel: + 33 (0)4 72 72 81 54 46, Allie d'Italie Fax: + 33 (0)4 72 72 84 83 69364 Lyon Cedex 07