From chemistry-request@www.ccl.net Thu Apr 15 06:13:45 1999 Received: from gwdu12.gwdg.de (gwdu42.gwdg.de [134.76.10.26]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA20305 Thu, 15 Apr 1999 06:13:43 -0400 (EDT) Received: from gwdu20-eth.gwdg.de ([134.76.10.220] helo=gwdu20.gwdg.de ident=awittko) by gwdu12.gwdg.de with smtp (Exim 2.12 #1) id 10Xj9T-00056H-00 for chemistry@www.ccl.net; Thu, 15 Apr 1999 12:13:43 +0200 Received: from localhost by gwdu20.gwdg.de (5.65v4.0/1.1.10.5/11Feb98-0154PM) id AA25379; Thu, 15 Apr 1999 12:13:43 +0200 Date: Thu, 15 Apr 1999 12:13:43 +0200 (MET DST) From: Alexander Wittkopp To: chemistry@www.ccl.net Subject: PGI user's guide Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am searching for a documentation for PGI-Fortran compiler in .ps or .pdf format. The PGI user's guide is free available on the net but only as a htm document. Has anyone heard of such a file. Every advice is wellcome! Ciao, Alexander ("`-/")_.-'"``-._ Alexander Wittkopp (. . `) -._ )-;-,_() Institut fuer Organische Chemie (v_,)' _ )`-.\ ``- Georg-August Universitaet _;- _,-_/ / ((,' Tammannstrasse 2 ((,.-' ((,/ 37077 Goettingen Email: awittko@gwdg.de URL: http://www.gwdg.de/~awittko Germany Phone: +49-(0)551-393290 Fax: +49-(0)551-399475 "eine ungerade Zahl, am besten prim hat immer guenstige Auswirkungen auf cache-trashing." T. Nau ******************************************************************************* From chemistry-request@www.ccl.net Thu Apr 15 09:17:22 1999 Received: from curie.syr.edu (curie.syr.edu [128.230.187.116]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA21108 Thu, 15 Apr 1999 09:17:21 -0400 (EDT) Received: from syr.edu (curie.syr.edu [128.230.187.116]) by curie.syr.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id JAA57399; Thu, 15 Apr 1999 09:22:30 -0400 (EDT) Sender: desingh@syr.edu Message-ID: <3715E815.D113432@syr.edu> Date: Thu, 15 Apr 1999 09:22:30 -0400 From: Deepak Singh Organization: Dept. of Chem & Biochem, Syracuse University X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: Jatin Singh , Computational Chemistry List Subject: Re: [Re: [Re: ]] References: <19990415094058.25067.qmail@www0s.netaddress.usa.net> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Well .. for what you want to do a celeron is just fine. A pentium is advisable if you wantto do what Vagisha or I do ... high end work. 6.3. GB is more than enough. Try and get a computer with a zip drive. SDRAM is usually better, but it really does nto matter. Just make sureyou get at least 128 MB of RAM. Jatin Singh wrote: > dear bunts > hi > life is good as usual > i needed to ask u some questionson computers: > is the celeron processor better then pentium2? > is 6.3 gb hard disk good enough for my purposes? > is edo ram beeter or sd ram? > do answer my questions and send the answers to dad as well so that he can note > down the specifications i want. > ciao > chottu > ps:give my love to vagisha > > Deepak Singh wrote: > Welcome to the world of time management :) > > Good for you. I can't believe I can get busier, but that seems to be the > case. > > Well back to work for me and good luck. > > Bunty > > Jatin Singh wrote: > > > dear bunts > > hi smwt is great and interesting but lord there is tons of > > work---presentations, campaign studies,tactical appreciations and model > > (battle model)building. > > all this work is interesting but highly time consuming. > > anyway ill manage. > > love > > chottu > > > > Deepak Singh wrote: > > Sounds great and very interesting.....hope all goes well. Try and get in > the > > odd email. What is your postal address for the near future? > > > > Lemme know > > > > Ciao and good luck > > > > Love > > > > Bunts > > > > Jatin Singh wrote: > > > > > hi folks > > > today a new school started. school of maritime warfare and tactics-should > be > > > interesting. > > > i am getting real busy nowdays because this school gives a lot of > asignments > > > and presentations. > > > anyway ciao > > > love chottu > > > > > > ____________________________________________________________________ > > > Get free e-mail and a permanent address at http://www.netaddress.com/?N=1 > > > > -- > > ********************************************************************** > > Deepak Singh Tel : (315)443 1739 (w) > > Graduate Student (315)472 9659 (h) > > Dept. of Chemistry & Biochemistry Fax : (315)443 4070 > > Syracuse University email : desingh@syr.edu > > 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh > > NY 13244 > > > > "Violence is the last refuge of the incompetent." --- Salvor Hardin > > ********************************************************************** > > > > ____________________________________________________________________ > > Get free e-mail and a permanent address at http://www.netaddress.com/?N=1 > > -- > ********************************************************************** > Deepak Singh Tel : (315)443 1739 (w) > Graduate Student (315)472 9659 (h) > Dept. of Chemistry & Biochemistry Fax : (315)443 4070 > Syracuse University email : desingh@syr.edu > 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh > NY 13244 > > "Violence is the last refuge of the incompetent." --- Salvor Hardin > ********************************************************************** > > ____________________________________________________________________ > Get free e-mail and a permanent address at http://www.netaddress.com/?N=1 -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry & Biochemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@www.ccl.net Thu Apr 15 09:21:14 1999 Received: from curie.syr.edu (curie.syr.edu [128.230.187.116]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA21164 Thu, 15 Apr 1999 09:21:14 -0400 (EDT) Received: from syr.edu (curie.syr.edu [128.230.187.116]) by curie.syr.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id JAA52992 for ; Thu, 15 Apr 1999 09:26:24 -0400 (EDT) Sender: desingh@syr.edu Message-ID: <3715E900.B2B518A7@syr.edu> Date: Thu, 15 Apr 1999 09:26:24 -0400 From: Deepak Singh Organization: Dept. of Chem & Biochem, Syracuse University X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: Computational Chemistry List Subject: oops Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Sorry for that. That email was supposed to be cced to my dad. Deepak. -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry & Biochemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@www.ccl.net Thu Apr 15 10:22:19 1999 Received: from dirac.pc.uni-koeln.de (krawczyk@dirac.pc.Uni-Koeln.DE [134.95.49.188]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA21730 Thu, 15 Apr 1999 10:22:18 -0400 (EDT) Received: from localhost (krawczyk@localhost) by dirac.pc.uni-koeln.de (8.8.8/8.8.8) with ESMTP id QAA11185; Thu, 15 Apr 1999 16:22:04 +0200 Date: Thu, 15 Apr 1999 16:22:00 +0200 (MEST) From: Robert Krawczyk Reply-To: robert_k.@gmx.de To: Alexander Wittkopp cc: chemistry@www.ccl.net Subject: Re: CCL:PGI user's guide In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 15 Apr 1999, Alexander Wittkopp wrote: > Dear CCLers, > > I am searching for a documentation for PGI-Fortran compiler in .ps or > .pdf format. The PGI user's guide is free available on the net but only as > a htm document. Has anyone heard of such a file. If there is no other possibility you may use a tool like html2ps... Robert Krawczyk > > Every advice is wellcome! > > Ciao, > Alexander > > ("`-/")_.-'"``-._ > Alexander Wittkopp (. . `) -._ )-;-,_() > Institut fuer Organische Chemie (v_,)' _ )`-.\ ``- > Georg-August Universitaet _;- _,-_/ / ((,' > Tammannstrasse 2 ((,.-' ((,/ > 37077 Goettingen Email: awittko@gwdg.de URL: http://www.gwdg.de/~awittko > Germany Phone: +49-(0)551-393290 Fax: +49-(0)551-399475 > > "eine ungerade Zahl, am besten prim hat immer guenstige Auswirkungen auf > cache-trashing." > T. Nau > ******************************************************************************* > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: awittko@gwdg.de > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From chemistry-request@www.ccl.net Thu Apr 15 12:03:11 1999 Received: from gwdu12.gwdg.de (gwdu42.gwdg.de [134.76.10.26]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA22471 Thu, 15 Apr 1999 12:03:10 -0400 (EDT) Received: from gwdu20-eth.gwdg.de ([134.76.10.220] helo=gwdu20.gwdg.de ident=awittko) by gwdu12.gwdg.de with smtp (Exim 2.12 #1) id 10Xobe-0007NF-00 for chemistry@www.ccl.net; Thu, 15 Apr 1999 18:03:10 +0200 Received: from localhost by gwdu20.gwdg.de (5.65v4.0/1.1.10.5/11Feb98-0154PM) id AA11625; Thu, 15 Apr 1999 18:03:05 +0200 Date: Thu, 15 Apr 1999 18:03:05 +0200 (MET DST) From: Alexander Wittkopp To: chemistry@www.ccl.net Subject: PGI Users Guide Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, maybe my last mail was a little misleading. What I am really interested in is the complete document in one file. The one on the net is torn into hundreds of pieces and it would mean a lot of work to download them one after the other and keep them in order. Thanks to everybody, Alexander ******************************************************************************* ("`-/")_.-'"``-._ Alexander Wittkopp (. . `) -._ )-;-,_() Institut fuer Organische Chemie (v_,)' _ )`-.\ ``- Georg-August Universitaet _;- _,-_/ / ((,' Tammannstrasse 2 ((,.-' ((,/ 37077 Goettingen Email: awittko@gwdg.de URL: http://www.gwdg.de/~awittko Germany Phone: +49-(0)551-393290 Fax: +49-(0)551-399475 "eine ungerade Zahl, am besten prim hat immer guenstige Auswirkungen auf cache-trashing." T. Nau ******************************************************************************* From chemistry-request@www.ccl.net Thu Apr 15 14:05:59 1999 Received: from toucan.phy.bris.ac.uk (toucan.phy.bris.ac.uk [137.222.30.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA23318 Thu, 15 Apr 1999 14:05:55 -0400 (EDT) Received: from localhost (guido@localhost) by toucan.phy.bris.ac.uk (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id TAA01698 for ; Thu, 15 Apr 1999 19:05:48 +0100 (BDT) Date: Thu, 15 Apr 1999 19:05:48 +0100 From: Guido Germano Sender: guido@toucan.phy.bris.ac.uk To: CHEMISTRY@www.ccl.net Subject: Re: CCL:Unix program to plot energy maps In-Reply-To: Message-ID: Organization: Physics Department University of Bristol MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The problem with contour plots made with Gnuplot is that it doesn't label the isolines. So far I found only commercial programs able to do this under Unix (e.g. IDL, PV-WAVE, etc.). Regards Guido Germano Theoretical Physics, University of Bristol, England http://www.phy.bris.ac.uk/staff/germano_g.html On Mon, 12 Apr 1999, Lev Gorenstein wrote: > On Mon, 12 Apr 1999, Luigi Cavallo wrote: > > > I would like suggestions on programs that are able to plot iso-contours of > > Z=Z(X,Y) like, for example, the energy vs. torsional angles in a > > Ramachandran plot. > > > > Please, no W95 programs. I need to run it on unix (linux) platforms. > > There is a very nice and very powerfull program gnuplot > (http://www.cs.dartmouth.edu/gnuplot_info.html). > > Another program that I use is PlotMTV (downloadable, for example, > from http://aixpdslib.seas.ucla.edu/plot-tools/plotmtv4.html). > It's less powerful, but works pretty nice. From chemistry-request@www.ccl.net Thu Apr 15 15:05:16 1999 Received: from ns.DKFZ-Heidelberg.DE (ns.dkfz-heidelberg.de [192.55.188.199]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA23711 Thu, 15 Apr 1999 15:05:13 -0400 (EDT) Received: from dkfz1.inet.dkfz-heidelberg.de (dkfz1.inet.dkfz-heidelberg.de [193.174.51.93]) by ns.DKFZ-Heidelberg.DE (8.8.8/8.8.8/DKFZ-8.8.8) with ESMTP id VAA29603 for ; Thu, 15 Apr 1999 21:04:41 +0200 (MET DST) Received: from DKFZ1/SpoolDir by dkfz1.inet.dkfz-heidelberg.de (Mercury 1.31); 15 Apr 99 21:04:41 GMT+1 Received: from SpoolDir by DKFZ1 (Mercury 1.31); 15 Apr 99 21:04:39 GMT+1 Received: from DKFZ-Heidelberg.de by dkfz1.inet.dkfz-heidelberg.de (Mercury 1.31) with ESMTP; 15 Apr 99 21:04:30 GMT+1 Sender: tajkhors@ns.DKFZ-Heidelberg.DE Message-ID: <3716B65C.1A6A3978@DKFZ-Heidelberg.de> Date: Thu, 15 Apr 1999 21:02:36 -0700 From: Emadeddin Tajkhorshid Organization: German Cancer Research Center X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX 6.5 IP32) MIME-Version: 1.0 To: ccl CCL Subject: G94 and G98 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL I have experienced something using geometry optimization in G94 and G98 that I would like to check with you. I started from a G94-optimized set of coordinates for glycine. Using a DFT method (B3LYP/6-31G**), on the same platform (IBM/SP2) I started the same job in G94 and G98. These two jobs, while having the same optimization criteria (Default values) and the same starting geometries (and I suppose the same initial guess?) give different results. In one case the geometry is optimized and in the other case, the job does not meet the 'Maximum displacement' and 'RMS displacement' criteria after the first cycle. Examination of the energy also shows that we have different values after the first SCF. Although the differences in this case are not very large, I would like to know why they happen. If I am not mistaken there are some modifications with respect to the optimizer in G98, but I think in the case of this example, the difference is happening at the level of wavefunction. Did anybody else experience such differences at the wavefunction or geometry level? If so, how large are they? **********************G94 job************************************* First SCF: SCF Done: E(RB+HF-LYP) = -284.437033067 A.U. after 15 cycles Convg = .4529D-08 -V/T = 2.0089 S**2 = .0000 KE= 2.819396660737D+02 PE=-1.026794554909D+03 EE= 2.802029338205D+02 ::::: Item Value Threshold Converged? Maximum Force .000028 .000450 YES RMS Force .000009 .000300 YES Maximum Displacement .000293 .001800 YES RMS Displacement .000108 .001200 YES Predicted change in Energy=-1.479922D-08 ****************************************************************** **********************G98 job************************************* First SCF: SCF Done: E(RB+HF-LYP) = -284.437035418 A.U. after 15 cycles Convg = .4595D-08 -V/T = 2.0089 S**2 = .0000 KE= 2.819396670445D+02 PE=-1.026794557138D+03 EE= 2.802029327275D+02 :::: Maximum Force .000028 .000450 YES RMS Force .000012 .000300 YES Maximum Displacement .004390 .001800 NO RMS Displacement .001377 .001200 NO Predicted change in Energy=-7.549560D-08 ****************************************************************** -- Emad ********************************************************************* E. Tajkhorshid, Ph.D. German Cancer Research Center; DKFZ Tel: +49 6221 42 2340 Dept. Molecular Biophysics (H0200) FAX: +49 6221 42 2333 P.O.Box 101949 http://genome.dkfz-heidelberg.de/users/emad 69009 Heidelberg, Germany Email: E.Tajkhorshid@DKFZ-Heidelberg.de ********************************************************************* * "Science is talking to each other" * ********************************************************************* From chemistry-request@www.ccl.net Thu Apr 15 16:04:50 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA24085 Thu, 15 Apr 1999 16:04:50 -0400 (EDT) Received: from bedrock.ccl.net (bedrock.ccl.net [192.148.249.6]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id PAA21451; Thu, 15 Apr 1999 15:59:55 -0400 (EDT) Date: Thu, 15 Apr 1999 15:59:57 -0400 (EDT) From: Jan Labanowski To: Augusto Provasoli cc: ACSMEDI@lists.wayne.edu, amber@cgl.ucsf.edu, APPLSPEC@uga.cc.uga.edu, cache@pacificu.edu, CHEMCHAT@uafsysb.uark.edu, CHEME-L@ulkyvm.louisville.edu, CHEMED-L@atlantis.uwf.edu, CHEMIG@list.nih.gov, CHEMISTRY@www.ccl.net, CHMINF-L@listserv.indiana.edu, ICS-L@umdd.umd.edu, isisforum-l@mdli.com, ISOGEOCHEM@list.uvm.edu, listproc@msi.com, listserver@ic.ac.uk Subject: Re: your mail In-Reply-To: <9904151952.AA17278@sun10.icm.mi.cnr.it> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 15 Apr 1999, Augusto Provasoli wrote: > help > http://server.ccl.net/chemistry/ Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 |