From chemistry-request@www.ccl.net Sun Dec 27 09:14:02 1998 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA16797 Sun, 27 Dec 1998 09:13:55 -0500 (EST) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA25467; Sun, 27 Dec 98 22:12:26 -0800 Date: Sun, 27 Dec 1998 22:12:24 -0800 (PST) From: Tao Peng To: CHEMISTRY@www.ccl.net Subject: conformation of multipeptides in water Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: Can anyone tell me where could I find the conformation of the peptides ( tetra ~ penta peptides ) in water by the means of NMR or CD or something else? Thanks in advance. Happy New Year to everyone!!! Yours Sincerely Tao Peng E-mail:taop@csb0.ipc.pku.edu.cn From chemistry-request@www.ccl.net Sun Dec 27 09:38:27 1998 Received: from cc.huji.ac.il (root@cc.huji.ac.il [132.64.1.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA16888 Sun, 27 Dec 1998 09:38:17 -0500 (EST) Received: from orna.ch.huji.ac.il (orna.ch.huji.ac.il [132.64.90.244]) by cc.huji.ac.il (8.9.1a/8.9.1) with SMTP id QAA12561; Sun, 27 Dec 1998 16:37:45 +0200 (GMT+0200) Received: from localhost by orna.ch.huji.ac.il; (5.65v3.2/1.1.8.2/25Dec97-1004AM) id AA03828; Sun, 27 Dec 1998 17:57:01 +0200 Sender: faya@orna.huji.ac.il Message-Id: <368658CB.237C@fock.ch.huji.ac.il> Date: Sun, 27 Dec 1998 17:56:59 +0200 From: Faya Dubnikova Organization: The Hebrew University X-Mailer: Mozilla 2.01 (X11; I; OSF1 V3.2 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Cc: schrecke@t12.lanl.gov Subject: CCL:sum:geometry optimization for f-elements Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit Dear all, I thank to everybody replied my question about permorming of the geometry optimizations for small molecules on surfaces of uranium oxide. Faina Dubnikova. INITIAL QUESTION: Dear CCL'ers, A friend of mine is interested to perform geometry optimizations for small molecules on surfaces of uranium oxide. The level of calculations may be low (EH or other semiempirical methods) . Any suggestions will be approciated. Thanks in advance, Irena Efremenko #1 Hi Irena, You may ask Valeria Pershina (pershina@clri6a.gsi.de), she know quite a lot about computations of heavy elements. Of course, DFT with relativistic pseudo potentials can be used for small clusters to compare with a lower level theory performance. Cheers, Anatoli -- ****************************************************************** Anatoli A. Korkin, Ph.D Predictive Engineering Laboratory Computational Chemist Embedded System Technology Laboratories Motorola Inc., MD M360 Tel: (602) 655-3171 2200 W. Broadway Road Fax: (602) 655-5013 Mesa AZ 85202 E.mail: r40757@email.mot.com ****************************************************************** #2 Dear Irena, for extended-Hueckel calculations see BICON-CEDiT, http://iacrs1.unibe.ch/ . It includes a two-body repulsive term. Martin -- Dr. Martin Braendle Lab. fuer Anorg. Chemie Tel. (+41) 1/ 632 2894 ETH Zentrum CAB B17 Fax (+41) 1/ 632 1149 Universitaetstr. 6 E-mail braendle@inorg.chem.ethz.ch CH-8092 Zuerich http://www.inorg.chem.ethz.ch/group/braendle.html I asked Dr. Martin Brandle to answer on an additional question: "Are the BICON-CEDiT programs applicable for the ionic systems calculations too?" On the base of his answer with some explanations and advices, and after reading of program BICON-CEDiT manual, I believe that the program will be usefull for my problem solution. #3 Dear Irena, I have some experience with molecular calculations of actinide compounds, and we have written a review on the topic (to appear in J. Comp. Chem., 1999: I can send you a copy of the galley proof). I have, however, no experience with surfaces. Best regards, Georg Schreckenbach P.S. Please summarize! -- ============================================================== Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ ========================================================= -- Dr. Faina Dubnikova, Department of Physical Chemistry The Hebrew University, Givat-Ram Campus, 91904 Jerusalem, Israel Office phone: (+972)-2-6585306 Home phone: (+972)-2-6419460 email:mailto:faya@orna.ch.huji.ac.il From chemistry-request@www.ccl.net Sun Dec 27 23:58:00 1998 Received: from web307.yahoomail.com (web307.yahoomail.com [205.180.60.189]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id XAA18663 Sun, 27 Dec 1998 23:58:00 -0500 (EST) Message-ID: <19981228045843.19524.rocketmail@web307.yahoomail.com> Received: from [209.61.76.198] by web307.yahoomail.com; Sun, 27 Dec 1998 20:58:43 PST Date: Sun, 27 Dec 1998 20:58:43 -0800 (PST) From: diana liu Subject: serial/parallel run in G98 To: CHEMISTRY@www.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Happy New Year! Is there anybody out there who is willing to share his experience in serial/parallel run in G98, for example, how to set flags to tell the computer in which way you want the job to be run? Using an Origin200 with two processors, how do you set a single job to run on both processors (in a parallel way) or set two jobs to run on each processor (in a serial way)? I look through the online manual and did not find the answer. Is there a limit concerning how many jobs you can run at the same time? == Diana Liu MIT _________________________________________________________ DO YOU YAHOO!? Get your free @yahoo.com address at http://mail.yahoo.com