From gertvh@sci.kun.nl Thu Aug 24 06:24:27 1995 Received: from wn1.sci.kun.nl for gertvh@sci.kun.nl by www.ccl.net (8.6.10/950822.1) id GAA09651; Thu, 24 Aug 1995 06:11:13 -0400 Received: from mlfsilly.sci.kun.nl by wn1.sci.kun.nl via mlfsilly.sci.kun.nl [131.174.81.1] with ESMTP id MAA17500 (8.6.10/2.13) for <@wn1.sci.kun.nl:CHEMISTRY@www.ccl.net>; Thu, 24 Aug 1995 12:11:10 +0200 Received: by mlfsilly.sci.kun.nl (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id MAA01926; Thu, 24 Aug 1995 12:21:10 +0200 From: "Gert von Helden" Message-Id: <9508241221.ZM1924@mlfsilly.sci.kun.nl> Date: Thu, 24 Aug 1995 12:21:08 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: memory prob. with g94 DFT freq. calc. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello I do have a problem running a DFT frequency calc. with g94. I first ran a calculation on a molecule-Argon complex (269 basis f.) using 5MW memory. It took long, but finished. A calculation on the bare molecule (250 basis f., 5MW memory) crashed in l1002 like that: Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 38 IRICut= 38 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 75 degrees of freedom in the 1st order CPHF. 72 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 72 vectors were produced by pass 1. 72 vectors were produced by pass 2. 72 vectors were produced by pass 3. 72 vectors were produced by pass 4. 56 vectors were produced by pass 5. Not enough memory for a single radius per batch: NAngPt= 302 MaxPt= 269. Error termination via Lnk1e in /usr/local/g94/l1002.exe. So I thought to rerun it using 6MW, same molecule, basis etc.. This time it crashed much earlier, also in l1002: Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 75 IRICut= 75 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Not enough memory for a single radius per batch: NAngPt= 302 MaxPt= 216. Error termination via Lnk1e in /usr/local/g94/l1002.exe. Seems strange to me. Unfortunately, we have only 64 MB memory. Any suggestions? The machine is a Indigo2, IRIX 5.3. Thanks, Gert -- Gert von Helden Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands e-mail: gertvh@sci.kun.nl, phone: (+31) 80 652179, fax: (+31) 80 653311 From jkl@ccl.net Thu Aug 24 08:39:29 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA11165; Thu, 24 Aug 1995 08:25:12 -0400 Received: from finsun.csc.fi for laaksone@csc.fi by bedrock.ccl.net (8.6.10/950822.1) id IAA02815; Thu, 24 Aug 1995 08:25:06 -0400 Received: (from laaksone@localhost) by finsun.csc.fi (8.6.9/8.6.9+CSC-2.0) id PAA02988; Thu, 24 Aug 1995 15:24:50 +0300 Content-Transfer-Encoding: 8bit Date: Thu, 24 Aug 1995 15:24:49 +0300 (EET DST) From: Leif Laaksonen Subject: Program to plot Gaussian stuff To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Computational Chemists, I'm sorry to bug the whole list with my request but I could not find any interest locally. Is there a kind soul somewhere using SCARECROW who has always wanted to to plot electron densities, molecular orbitals, electrostatic potentials and structures calculated using the GaussianXX program. I have not the final solution but I have one alternative, but I need someone to test it on real calculations. If you are interested please feel free to throw me with a mail so I can transfer you the program. SCARECROW (URL): http://www.csc.fi/lul/chem/scarecrow/jmg_scare.html Regards, -leif laaksonen & the Finnish tax p(r)ayers Ps. The gOpenMol program has moved again after a long sleep. ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- Tried to save the trees. Bought a plastic bag. The bottom fell out. It was a piece of crap. N. Young ------------------------------------------------------------------- From laaksone@csc.fi Thu Aug 24 08:47:38 1995 Received: from finsun.csc.fi for laaksone@csc.fi by www.ccl.net (8.6.10/950822.1) id IAA11225; Thu, 24 Aug 1995 08:30:36 -0400 Received: (from laaksone@localhost) by finsun.csc.fi (8.6.9/8.6.9+CSC-2.0) id PAA03204; Thu, 24 Aug 1995 15:30:09 +0300 Content-Transfer-Encoding: 8bit Date: Thu, 24 Aug 1995 15:30:08 +0300 (EET DST) From: Leif Laaksonen Subject: Program to plot Gaussian stuff To: chemistry@www.ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Computational Chemists, I'm sorry to bug the whole list with my request but I could not find any interest locally. Is there a kind soul somewhere using SCARECROW who has always wanted to to plot electron densities, molecular orbitals, electrostatic potentials and structures calculated using the GaussianXX program. I have not the final solution but I have one alternative, but I need someone to test it on real calculations. If you are interested please feel free to throw me with a mail so I can transfer you the program. SCARECROW (URL): http://www.csc.fi/lul/chem/scarecrow/jmg_scare.html Regards, -leif laaksonen & the Finnish tax p(r)ayers Ps. The gOpenMol program has moved again after a long sleep. I'm sorry if you get this twice. My memory just failed me. ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- Tried to save the trees. Bought a plastic bag. The bottom fell out. It was a piece of crap. N. Young ------------------------------------------------------------------- From moshe_o@VNET.IBM.COM Thu Aug 24 11:24:31 1995 Received: from VNET.IBM.COM for moshe_o@VNET.IBM.COM by www.ccl.net (8.6.10/950822.1) id LAA14974; Thu, 24 Aug 1995 11:16:43 -0400 Message-Id: <199508241516.LAA14974@www.ccl.net> Received: from HAIFASC3 by VNET.IBM.COM (IBM VM SMTP V2R3) with BSMTP id 4296; Thu, 24 Aug 95 11:16:38 EDT Date: Thu, 24 Aug 95 17:59:34 IST From: "Moshe Olshansky" To: chemistry@www.ccl.net Subject: conventional versus direct SCF Dear netters! About a month ago someone mentioned that conventional SCF is faster (the total wallclock time) than the direct one only for systems with 100 - 150 basis functions. This looks strange to me - isn't it true that for a large number of ERIs both the time needed to compute them or to read them from the disk is almost a linear function of their number, so one method should be always faster than the other (as soon as the number of basis functions is large enough)? Could that person please explain his/her claim (either to CCL or directly to me)? Thank you in advance Moshe Olshansky IBM Israel Science & Technology Haifa, Israel e-mail: moshe_o@vnet.ibm.com or olshansk@haifasc3.vnet.ibm.com From k.gourlay@bbcnc.org.uk Thu Aug 24 17:54:37 1995 Received: from auntie.bbcnc.org.uk for k.gourlay@bbcnc.org.uk by www.ccl.net (8.6.10/950822.1) id RAA21406; Thu, 24 Aug 1995 17:51:20 -0400 Received: from ai036.du.pipex.com by auntie.bbcnc.org.uk id aa18452; 24 Aug 95 21:47 GMT X-Sender: k.gourlay@auntie.bbcnc.org.uk X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 24 Aug 1995 22:46:25 +0100 To: chemistry@www.ccl.net From: Ken Gourlay Subject: Chemistry CD-ROMs Message-ID: <9508242147.aa18452@auntie.bbcnc.org.uk> We have the following CD-ROMs which may be of interest to the list : TITLE PRICE (UK sterling) Chemistry set 150 Elements 130 High school chemistry 29 Periodic Table 35 We have reviews of these CD-ROMs so if you'd like us to e-mail you any reviews, just e-mail us. Ken Gourlay EDINBURGH MULTIMEDIA 3 Hayfield Edinburgh EH12 8UJ SCOTLAND Tel & fax +44 (0)131 339 5374 (24 hours) Internet k.gourlay@bbcnc.org.uk Worldwide Web : Home page http://www.worldserver.pipex.com/nc/edinmedia/ http://www.echo.lu/impact/projects/imm/en/ecfolk1.html http://www.scotborders.co.uk/mmf/directory/smgs/smg8.html http://www.phy.hw.ac.uk/~phyjgc/ Member of : The Multimedia Association The International Interactive Communications Society The Scottish Multimedia Group The Scottish Internet Business Association From masayuki@hsc.usc.edu Thu Aug 24 18:09:38 1995 Received: from hsc.usc.edu for masayuki@hsc.usc.edu by www.ccl.net (8.6.10/950822.1) id RAA21445; Thu, 24 Aug 1995 17:55:20 -0400 Received: (masayuki@localhost) by hsc.usc.edu (8.6.12/8.6.4) id OAA21570 for chemistry@www.ccl.net; Thu, 24 Aug 1995 14:55:18 -0700 Date: Thu, 24 Aug 95 14:55:15 PDT From: Masayuki Yuki To: chemistry@www.ccl.net Subject: DNA Modeling Software Message-ID: Dear CCL Subscribers: I am looking for a nucleic acid model building software which allows me to build three-dimentional models of not only B- and A-DNA but also Z-DNA, triplex, tetraplex, hairpin loop, pseudoknot, cruciform, RNA, PNA, and/or many other esoteric nucleic acid structures. Could anyone tell me if there is such a software among freewares (public domain), sharewares, or academic or commercial softwares? The software should run on Silicon Graphics Irix 4.0.2, Hewlett Packard HP-UX 9.05, MS-DOS, and/or Windows 3.1/Windows95. I appreciate it if anyone can help me on this matter. Thank you very much in advance. I will post the summary of responses. Sincerely, Masayuki Yuki USC School of Pharmacy Graduate Program masayuki@hsc.usc.edu