From chemistry-request@server.ccl.net Tue Jul 17 18:42:52 2001 Received: from post2.inre.asu.edu ([129.219.110.73]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6HMgq531488 for ; Tue, 17 Jul 2001 18:42:52 -0400 Received: from conversion.post2.inre.asu.edu by asu.edu (PMDF V6.0-24 #47347) id <0GGN00G0132SUD@asu.edu> for chemistry@ccl.net; Tue, 17 Jul 2001 15:42:28 -0700 (MST) Received: from webmail2.asu.edu (webmail2.asu.edu [129.219.10.28]) by asu.edu (PMDF V6.0-24 #47347) with ESMTP id <0GGN00FJ532SJF@asu.edu>; Tue, 17 Jul 2001 15:42:28 -0700 (MST) Received: (from nobody@localhost) by webmail2.asu.edu (8.9.3/8.9.3) id PAA26366; Tue, 17 Jul 2001 15:42:27 -0700 Date: Tue, 17 Jul 2001 15:42:27 -0700 (MST) From: Benjamin.Moritz@asu.edu Subject: Route Line X-Originating-IP: 149.169.38.28 To: chemistry@ccl.net, help@gaussian.com Message-id: <995409747.3b54bf538805d@webmail2.asu.edu> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.3 Dear All, I'm trying to run a G98 problem and I have a long list of keywords in my route section, which in turn causes G98 to break the line into two lines causing a syntax error. Is there a way to correct for this? The input file is below, and the error occurs in the second job. Thanks in advance. %chk=cuOO %mem=3gb # HF/3-21G* stable(ruhf,opt) scf=maxcycle=500 cuOO optimization 1 3 Cu O,1,R2 O,1,R3,2,A3 O,1,R4,2,A4,3,D4,0 O,4,R5,1,A5,2,D5,0 H,3,R6,1,A6,2,D6,0 H,2,R7,1,A7,3,D7,0 H,2,R8,1,A8,7,D8,0 H,3,R9,1,A9,6,D9,0 Variables: R2=1.804 R3=1.88504075 R4=1.85527981 R5=1.244 R6=0.96673229 R7=0.96674287 R8=0.96615526 R9=0.96616383 A3=110.27970585 A4=124.81858691 A5=125.97567183 A6=122.29814425 A7=122.37407004 A8=128.33421827 A9=128.43244722 D4=179.88894814 D5=-80.69663424 D6=-170.33004164 D7=-167.17453856 D8=-176.29123573 D9=-176.66185433 --Link1-- %chk=cuOO %mem=3gb #uhf/3-21G* opt(maxcycle=200) freq=noraman geom=allcheck guess=read scf=maxcycle=500 gfprint pop=full ******************************************************************************** Benjamin J. Moritz Work: 480-965-8509 College of Engineering and Applied Sciences Mailto:bmoritz@asu.edu Dept. of Chemical & Materials Engineering PO Box 876006 Tempe, AZ 85287-6006 ******************************************************************************** From chemistry-request@server.ccl.net Tue Jul 17 05:32:56 2001 Received: from hpserv.imim.es ([193.144.6.104]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6H9Wt522224 for ; Tue, 17 Jul 2001 05:32:55 -0400 Received: from imim.es (quimera.imim.es [193.147.240.52]) by hpserv.imim.es with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id NJRCHQ0G; Tue, 17 Jul 2001 11:33:04 +0200 Sender: jvilla@ccl.net Message-ID: <3B5405FA.97F0C9ED@imim.es> Date: Tue, 17 Jul 2001 11:31:38 +0200 From: Jordi Villa X-Mailer: Mozilla 4.72 [en] (X11; U; Linux 2.2.16-4SGI_39 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: PhD fellowship on 3D-QSAR in Barcelona Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit PhD FELLOWSHIP Development of tools for analysing similarity in sets of molecules of biological interest We invite applicants for the above project, funded by the Fondo de Investigaciones Sanitarias (FIS) of the Spanish Health Ministry. The work will involve the further development of previous tools of the group in order to address important questions in the indirect modeling of pharmacologically active compounds by means of 3D-QSAR techniques. The project will be supervised by Prof. Ferran Sanz and Dr. Jordi Villà at the Grup de Recerca en Informàtica Biomèdica (http://www1.imim.es/modeling/) at the IMIM/UPF ( http://www.upf.es), in Barcelona. The succesful candidate will join a very active emerging group in molecular modeling and bioinformatics and will be in charge of developing the MIPSIM software created in our group. We also offer excellent computational capabilities including access to the Centre de Supercomputacio de Catalunya (CESCA) and our new 32 processor Linux parallel computer. The ideal applicant holds a degree in Chemistry, Physics, Biology or Computer Science, and is expected to be proficient in Fortran and/or C. Experience in parallelization will be a plus. The position is inmediately vailable. For more information: -De Cáceres M, Villà J, Lozano JJ, Sanz F. MIPSIM: Similarity analysis of molecular interaction potentials. Bioinformatics. 2000; 16: 568-569. -MIPSIM web page: http://www1.imim.es/modeling/mipsim/index.html Interested applicants should send a CV to Dr. Villà by e-mail (jvilla@imim.es), or by surface mail to the following address: Dr. Jordi Villà Grup de Recerca en Informàtica Biomèdica Institut Municipal d'Investigació Mèdica, IMIM Universitat Pompeu Fabra, UPF C/ Doctor Aiguader, 80 08003 Barcelona, Spain -- ---------------------------------------- Jordi Villà i Freixa Grup de Recerca en Informàtica Biomèdica IMIM/UPF C/ Doctor Aiguader, 80 08003 Barcelona, SPAIN jvilla@imim.es From chemistry-request@server.ccl.net Tue Jul 17 13:55:12 2001 Received: from spider.irb.hr ([161.53.131.146]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6HHtB527436 for ; Tue, 17 Jul 2001 13:55:11 -0400 Received: from localhost (boris@localhost) by spider.irb.hr (8.10.0/8.10.0) with ESMTP id f6HM8PU01513 for ; Tue, 17 Jul 2001 18:08:26 -0400 Date: Tue, 17 Jul 2001 18:08:25 -0400 (EDT) From: Borislav Kovacevic To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCls, We are just about to buy computer configuration with AMD Thunderbird 1.4GHz processor and 512 MB DDR RAM with ASUS A7A266 motherboard. We plan to use it for quantum chemistry programs (Gaussian, Gammes). Here are my questions: does anybody have any experience with this motherboard, and can anybody recommend me any other suitable motherboard (for example A7M266)? Then, is it better to use DDR RAM or SDRAM? I'm also interested to find out may I use Portland compiler on this AMD based configuration? Thank you in advance, Boris. =========================================================================== Boris Kovacevic Phone: (385) (1) 4561-117 Quantum chemistry group Fax: (385) (1) 4680-197 Institut Rudjer Boskovic e-mail: borislav.kovacevic@irb.hr Bijenicka 54, 10000 Zagreb http: Croatia ============================================================================