From P.C.H.Mitchell@reading.ac.uk Wed Jul 30 08:40:09 1997 Received: from sums2.reading.ac.uk for P.C.H.Mitchell@reading.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA26377; Wed, 30 Jul 1997 07:23:16 -0400 (EDT) Received: from suma3.rdg.ac.uk (actually host suma3-e3.rdg.ac.uk) by sums2.rdg.ac.uk with ESMTP; Wed, 30 Jul 1997 12:22:59 +0100 Received: from localhost by suma3.rdg.ac.uk (8.8.5/8.8.5) with SMTP id MAA28684; Wed, 30 Jul 1997 12:22:58 +0100 (BST) Date: Wed, 30 Jul 1997 12:22:57 +0100 (BST) From: Philip Mitchell To: Computational Chemistry List Subject: remove name from list In-Reply-To: <33DC42B9.41C6@h1tw0036.hoechst.com> Message-ID: MIME-Version: 1.0 Content-Type: text/PLAIN; charset="US-ASCII" Please remove scsmitch from the list until further notice. Thankyou. Dr Philip C.H. Mitchell Mail: Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD, UK Email(JANET): scsmitch@reading.ac.uk or: P.C.H.Mitchell@reading.ac.uk Voice: +44 (0) 118 931 6344 (direct line) [PLEASE NOTE NEW NUMBER!] Fax: +44 (0) 118 931 6331 [PLEASE NOTE NEW NUMBER!] :-) From hofmann@thkin.pci.uni-leipzig.de Wed Jul 30 13:14:29 1997 Received: from pcjan.chemie.uni-leipzig.de for hofmann@thkin.pci.uni-leipzig.de by www.ccl.net (8.8.3/950822.1) id NAA28253; Wed, 30 Jul 1997 13:06:26 -0400 (EDT) Received: from localhost (hofmann@localhost) by pcjan.chemie.uni-leipzig.de (8.8.5/8.8.5) with SMTP id TAA14555 for ; Wed, 30 Jul 1997 19:08:12 +0200 X-Authentication-Warning: pcjan.chemie.uni-leipzig.de: hofmann owned process doing -bs Date: Wed, 30 Jul 1997 19:08:12 +0200 (MEST) From: Alexander Hofmann X-Sender: hofmann@pcjan.chemie.uni-leipzig.de Reply-To: Alexander Hofmann To: chemistry@www.ccl.net Subject: Basisset for Pt with f-functions Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello together, a collegue is searching for a Pt basisset with f-functions and (if available) the related ECP for the core would be great. Thank you very much Alex ------------------------------------------------------------------------- | | | | Alexander Hofmann | Phone (office) +49-341-97-36337 | | Institut fuer Physikalische | Fax (office) +49-341-97-30099 | | und Theoretische Chemie | | | Augustusplatz 10-11 | hofmann@thkin.pci.uni-leipzig.de | | | | | D-04109 Leipzig | http://www.uni-leipzig.de/~quant | | | /hofmann/alex.html | ------------------------------------------------------------------------- From dzirl@sgi.com Wed Jul 30 16:28:18 1997 Received: from sgi.sgi.com for dzirl@sgi.com by www.ccl.net (8.8.3/950822.1) id QAA29355; Wed, 30 Jul 1997 16:11:34 -0400 (EDT) Received: from cthulhu.engr.sgi.com (cthulhu.engr.sgi.com [192.26.80.2]) by sgi.sgi.com (950413.SGI.8.6.12/970507) via ESMTP id NAA02688 for <@sgi.engr.sgi.com:chemistry@www.ccl.net>; Wed, 30 Jul 1997 13:11:34 -0700 env-from (dzirl@sgi.com) Received: from nyknicks.engr.sgi.com (nyknicks.engr.sgi.com [198.29.106.29]) by cthulhu.engr.sgi.com (950413.SGI.8.6.12/960327.SGI.AUTOCF) via ESMTP id NAA00923 for <@cthulhu.engr.sgi.com:chemistry@www.ccl.net>; Wed, 30 Jul 1997 13:10:58 -0700 Received: from nyknicks (localhost [127.0.0.1]) by nyknicks.engr.sgi.com (950413.SGI.8.6.12/960327.SGI.AUTOCF) via SMTP id MAA10910 for ; Wed, 30 Jul 1997 12:55:08 -0700 Sender: dzirl@sgi.com Message-ID: <33DF9C1C.15FB@sgi.com> Date: Wed, 30 Jul 1997 12:55:08 -0700 From: David Zirl X-Mailer: Mozilla 3.01SC-SGI (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Silicon Graphics Content-Type: multipart/mixed; boundary="------------59E21CFB3F54" This is a multi-part message in MIME format. --------------59E21CFB3F54 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleages I've attached a letter from the President of our sales organization that I hope helps alleviate some of the concerns about Silicon Graphics. If you are unable to read this file or if you have further questions regarding SGI's continued committment to the molecular modeling market including our committment to the software vendors and most importantly our committment to you, our customers, please contact me directly. You can read about our Q4 results at: http://www.sgi.com/Headlines/1997/July/Q4_results.html Thanks David -- David M. Zirl, PhD Silicon Graphics, Inc. Mailstop 8L-580 e-mail dzirl@sgi.com Chemistry Market Manager http://www.sgi.com/ChemBio 2011 N. 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fffffffffffffffffffffffffffffffffffffffffffffffffffffffefffffefffffefffffeffff fefffffeffffffffefffffefffffefffffeffffffffeffffffffeffffffffeffffffffffffffef fffffffeffffffffefffffefffffefffffefffffeffffffffefffffefffffeffff0 grestore 353.2 702.3 moveto 8 f2 (2011 N. Shoreline Boulevard) show 353.3 693.6 moveto 8 f2 (Mountain View, California 94043-1389) show 353.2 684.9 moveto 8 f2 (Telephone \(415\) 960-1980) show 353.2 676.2 moveto 8 f2 (Fax \(415\) 961-0590) show 0 653.2 moveto 12 f0 (July 31, 1997) show 0 626.6 moveto 12 f0 (Computational Chemistry List) show 0 613.3 moveto 12 f0 (c/o Jan Labanowski) show 0 600 moveto 12 f0 () show 0 586.7 moveto 12 f0 ( ) show 0 560.1 moveto 12 f0 (Dear Colleagues: ) show 0 533.5 moveto 12 f0 (You may have read the recent Business Week article on Silicon Graphics. It is ironic that the issue hit) show 0 520.2 moveto 12 f0 (the stands the day after we reported the best quarter in our history. ) show 0 493.6 moveto 12 f0 (Frankly speaking, most of the story was old news and missed the point of where Silicon Graphics is) show 0 480.3 moveto 12 f0 (today. Yes, Silicon Graphics has had some problems over the past couple of years. We recognized those) show 0 467 moveto 12 f0 (problems, we accepted responsibility, and our management team has been working hard to address) show 0 453.7 moveto 12 f0 (them. Strong actions have been taken and we are seeing the results as evidenced by our outstanding 4th) show 0 440.4 moveto 12 f0 (quarter. ) show 0 413.8 moveto 12 f0 (We are also very optimistic about this coming year and beyond. This quarter was a reflection of our) show 0 400.5 moveto 12 f0 (ability to execute. Our product transition is complete, we are shipping our entire product line without) show 0 387.2 moveto 12 f0 (significant constraints and most importantly, the new products are finding strong acceptance by you, our) show 0 373.9 moveto 12 f0 (customer. We are entering the new fiscal year with our entire organization aligned to build on this) show 0 360.6 moveto 12 f0 (success. ) show 0 334 moveto 12 f0 (Most importantly, we are committed to providing you with the best products and solutions in the) show 0 320.7 moveto 12 f0 (industry. Moving forward, we have renewed our commitment to make customer service and satisfaction) show 0 307.4 moveto 12 f0 (our number one priority. ) show 0 280.8 moveto 12 f0 (I am confident that as a most valued customer you will continue to experience the dedication and) show 0 267.5 moveto 12 f0 (creativity of the entire Silicon Graphics organization. ) show 0 240.9 moveto 12 f0 (Thank you for your business. ) show 0 214.3 moveto 12 f0 (Sincerely, ) show gsave /rowdata 272 string def 0 157.8 translate 126.7 40.6 scale 181 58 4 [181 0 0 -58 0 58] smartimage12rgb ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff 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ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff0ffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff000666aaaaaa aaa000000fffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff fffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff0fffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff777666000bbb ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff ffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff0 grestore 126.7 157.8 moveto 12 f0 ( ) show 0 144.5 moveto 12 f0 (Gary L. Lauer) show 0 131.2 moveto 12 f0 (President) show 0 117.9 moveto 12 f0 (World Trade Corporation) show pagelevel restore showpage %%EOF --------------59E21CFB3F54-- From ccl@www.ccl.net Wed Jul 30 17:14:30 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id QAA29433; Wed, 30 Jul 1997 16:23:01 -0400 (EDT) Received: from bioc1.msi.com for dgregory@msi.com by bedrock.ccl.net (8.8.6/950822.1) id QAA11010; Wed, 30 Jul 1997 16:22:59 -0400 (EDT) Received: by bioc1.msi.com (5.64/0.0) id AA19117; Wed, 30 Jul 97 13:22:29 -0700 Received: from biff.msi.com(146.202.0.225) by bioc1.msi.com via smap (V2.0) id xma019106; Wed, 30 Jul 97 13:22:19 -0700 Received: from dxg-pc.msi.com by biff.msi.com.biosym.com (4.1/SMI-4.1) id AA25755; Wed, 30 Jul 97 13:21:30 PDT Message-Id: <3.0.32.19970730132134.0074a5dc@146.202.0.225> X-Sender: dgregory@146.202.0.225 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Wed, 30 Jul 1997 13:21:35 -0700 To: chemistry@ccl.net (Comp. Chem. List) From: Don Gregory Subject: Re: CCL:CHM:Trajectory animation Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi Brian, Jakob Hallaska has done some very fine work with Quanta/CHARMm animations. I'd encourage you to have a look at: http://www.molbio.su.se/~jakob/COMPLETE_QUANTA.html Don Gregory **************************************************** At 11:27 AM 7/25/97 -0700, you wrote: > > How are people out there animating CHARMM trajectory (.dcd) files? > > I know this is a FAQ, but in scanning the archives I saw only > the use of VMD/NAMD (which I'm not knocking, I intend to try > them). > > I could kludge together a script which takes the output of > a number of programs in order to extract frames the CHARMM trajectory > and then save them as say MPEGs, but I'd rather not reinvent the > wheel if I don't have to. > > I know QUANTA animates trajectories nicely. Can you take a > screen movie on SGI's like you can take a snapshot? Does anyone > have experience doing this and could give me pointers. > > I will of course summarize if there's interest. > > -Brian > >-- >============================================================================= >| .---------.| Brian W. Beck | E-mail Addresses: | >|/\ | || Biochem/Biophysics | brian@bert.chem.wsu.edu | >|| \\ WSU || Washington St. Univ| brian_beck@wsu.edu | >|\ - *|| 639 Fulmer | URL http://elmo.chem.wsu.edu/~brian | >| | || Pullman, WA, USA | VOICE (509) 335-4083 | >| \___________|| 99164-4660 | FAX (509) 335-9688 | >============================================================================= > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: brian@bert.chem.wsu.edu >-- Original Sender From: Address: brian@bert.chem.wsu.edu >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 iguana@one.net Wed Jul 30 22:14:33 1997 Received: from one.net for iguana@one.net by www.ccl.net (8.8.3/950822.1) id VAA00649; Wed, 30 Jul 1997 21:56:26 -0400 (EDT) Received: from shell.one.net (iguana@shell.one.net [206.112.192.106]) by one.net (8.8.4/8.7.5) with ESMTP id VAA15359 for ; Wed, 30 Jul 1997 21:56:20 -0400 Received: from localhost (iguana@localhost) by shell.one.net (8.8.6/8.7.3) with SMTP id VAA10337 for ; Wed, 30 Jul 1997 21:56:20 -0400 X-Authentication-Warning: shell.one.net: iguana owned process doing -bs Date: Wed, 30 Jul 1997 21:56:18 -0400 (EDT) From: Ray Crawford To: chemistry@www.ccl.net Subject: xspread In-Reply-To: <33DC42B9.41C6@h1tw0036.hoechst.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Sorry to reply to the list, but I deleted the originating message... The xspread program source can be retrieved from: http://www.freebsd.org/ports/math.html#xspread-2.1 Later, Ray Crawford The Procter & Gamble Company crawford.ra@pg.com