From be_well@worthiness.com Tue Apr 28 07:27:43 1998 Received: from ns1.l4b.com for be_well@worthiness.com by www.ccl.net (8.8.3/950822.1) id HAA03435; Tue, 28 Apr 1998 07:26:23 -0400 (EDT) From: Received: from worthiness.com (pc-31685.bc.rogers.wave.ca [24.112.120.147]) by ns1.l4b.com (8.8.7/8.8.7) with SMTP id DAA14352 for ; Tue, 28 Apr 1998 03:30:05 -0700 Date: Tue, 28 Apr 1998 03:30:05 -0700 Message-Id: <199804281030.DAA14352@ns1.l4b.com> To: chemistry@www.ccl.net Subject: Webcast Seminar Experience one of the foremost leaders and visionaries of our time in the comfort of your home or office MARK VICTOR HANSEN author of "Chicken Soup For The Soul" "Living Your Dreams" Webcast Seminar - Friday, May 8, 1998 Rebroadcast in all Time Zones LAST CHANCE TO SAVE ADVANCE TICKET SALES END THIS WEEK To Register http://www.spree.com/special/ahunkin/default.asp?x=ahunkin For more information: http://www.worthiness.com/mvh/mvh-ah.htm From lavelle@mbi.ucla.edu Sun Apr 26 03:27:02 1998 Received: from theta1.ben2.ucla.edu for lavelle@mbi.ucla.edu by www.ccl.net (8.8.3/950822.1) id CAA19585; Sun, 26 Apr 1998 02:31:31 -0400 (EDT) Received: from ewald.mbi.ucla.edu (ewald.mbi.ucla.edu [128.97.39.21]) by theta1.ben2.ucla.edu (8.8.8/8.8.8) with SMTP id XAA60450 for ; Sat, 25 Apr 1998 23:31:31 -0700 Received: from red5.mbi.ucla.edu by ewald.mbi.ucla.edu (5.65v3.2/1.1.10.5/09Oct97-1217PM) id AA22227; Sat, 25 Apr 1998 23:31:30 -0700 Message-Id: <3.0.32.19980425233350.00a9eba0@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Sat, 25 Apr 1998 23:33:50 -0700 To: chemistry@www.ccl.net From: Laurence Lavelle Subject: Gaussian scratch file questions. Mime-Version: 1.0 Content-Type: text/enriched; charset="us-ascii" I just ain't getting any response from Gaussian, they must be real busy with G98. Anyone care to comment on questions below. Laurence >>Date: Mon, 20 Apr 1998 11:20:51 -0700 >>To: pc-help@gaussian.com >>From: Laurence Lavelle < >>Subject: G94W and G98W >> >>Does G94W or G98W recognize an NT 4.0 (SP3) compressed hard drive. >>That is, a 9.1GB HD used for scratch file. If HD is compressed will Gaussian recognize that the storage capacity is higher than 9.1GB? >> >>Thanks >>Laurence >Date: Thu, 23 Apr 1998 14:23:18 -0700 >To: gaussian.com!fox@lorentzian.com (Doug Fox) >From: Laurence Lavelle < >Subject: Scratch file questions > >Hi Doug, > >I am about to buy 1 or 2 hard drives (up to 18GB each) so I have more scratch file questions. Sorry but it is confusing reading the G94 (UNIX) manual which is shipped with G94W when all the setup parameters are different. >The G94W six page handout lacks details. >G94 allows different scratch file locations for R/W file, integral file, and integral derivative file(pg 10). >In G94W/G98W there must also be three such scratch files? >If so how does one specify their directories? >(This different from splitting an individual scratch file which is possible with G94 but not with G94W.) > >Some related scratch file questions: What is the average I/O size; how much contiguous data is accessed before a seek is required? Is the I/O to the drive multithreaded or single threaded; is there more than one R/W outstanding to the drive at one time? > >Thanks >Laurence
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Molecular Biology Institute, and Department of Chemistry & Biochemistry Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Lab): (310) 206-8270 Phone (Office): (310) 825-2083 Fax: (310) 267-1957 http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" It will be a great day when schools have all the money they need, and the military has bake day sales. In nature's infinite book of secrecy A little I can read.
From ccl@www.ccl.net Mon Apr 27 05:27:17 1998 Received: from ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id FAA24858; Mon, 27 Apr 1998 05:25:38 -0400 (EDT) Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id FAA02895 for ; Mon, 27 Apr 1998 05:25:32 -0400 (EDT) Received: from elptrs5.rug.ac.be by mserv.rug.ac.be with SMTP id AA04519 (5.67b/IDA-1.5 for ); Mon, 27 Apr 1998 11:24:59 +0200 Received: by elptrs5.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA21974; Mon, 27 Apr 1998 11:24:28 +0200 Date: Mon, 27 Apr 1998 11:24:28 +0200 From: Sandra.Wauters@rug.ac.be (Sandra Wauters) Message-Id: <9804270924.AA21974@elptrs5.rug.ac.be> To: CHEMISTRY@ccl.net Subject: Error message with MOPAC Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Md5: Vbwn2qf1DIS+/W5UkgObBQ== Dear all, We are trying to run a IRC calculation with MOPAC and the following message appears on the screen : RUNNING OUT OF TIME We have tried to enhance TIME= up to 10000. This did not work. We have the same problem on CCL (from Jeffrey Gosper) but did not find the solution. Since it was a RESTART job, he proposed to enhance the TIME= keyword in the previous FORCE calculation. Again this didn't have any effect. Is there someone who knows how to handle this problem ? Thank you very much in advance, With kind regards, Sandra Wauters PhD student Laboratorium voor Petrochemische Techniek Universiteit Gent Krijgslaan 281,S5 9000 Gent From yubofan@guomai.sh.cn Mon Apr 27 05:33:42 1998 Received: from guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id EAA24708; Mon, 27 Apr 1998 04:35:44 -0400 (EDT) Received: from guomai.sh.cn (Email-22 [210.0.0.22]) by guomai.sh.cn (8.8.8/8.8.8) with ESMTP id QAA18030 for ; Mon, 27 Apr 1998 16:33:21 +0900 (CDT) Message-ID: <35444302.C1DEAA52@guomai.sh.cn> Date: Mon, 27 Apr 1998 16:34:10 +0800 From: Yubo Fan Reply-To: yubofan@guomai.sh.cn Organization: Department of Chemistry, Fudan University X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: A problem about changing CheckPoint file to PDB in G94. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I have done a geometry optimization of ferrocene by Cartesian coordinates input in G94W. After the convergence criteria was reached, I tried to change the checkpoint file to PDB file but I failed. G94W gave me a file with PDB extension and its size was 0 byte. Could you please give me some help? I want to use ferrocene as a group and add to other molecules. Thank you very much. With best wishes Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab yubofan@fudan.edu.cn The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China =============================================================