From chemistry-request@server.ccl.net Thu Apr 3 01:43:29 2003 Received: from kendy.up.ac.za ([137.215.101.101]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h336hRG00960 for ; Thu, 3 Apr 2003 01:43:28 -0500 Received: from [137.215.95.15] (helo=mx1.up.ac.za) by kendy.up.ac.za with esmtp (Exim 3.35 #1) id 190yRa-0004cN-00 for chemistry@ccl.net; Thu, 03 Apr 2003 08:43:26 +0200 Received: from teppic.up.ac.za ([137.215.67.245] helo=postino.up.ac.za) by mx1.up.ac.za with esmtp (Exim 3.12 #1) id 190yRZ-0003UL-00 for chemistry@ccl.net; Thu, 03 Apr 2003 08:43:25 +0200 Message-ID: <3E8BD805.5020800@postino.up.ac.za> Date: Thu, 03 Apr 2003 08:43:17 +0200 From: Fourie Joubert User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.0.2) Gecko/20021120 Netscape/7.01 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry@ccl.net Subject: CHARMM on Cray EL? Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Scanner: exiscan *190yRZ-0003UL-00*o.QkLuINjqY* (University of Pretoria, South Africa) Hi Has anyone managed to run CHARMM on a Cray EL 94? If so, which version? Any other useful software that will run on the EL 94? Many thanks and regards! Fourie -- -------------- Dr Fourie Joubert fjoubert@postino.up.ac.za Department of Biochemistry University of Pretoria http://www.up.ac.za/academic/biochem From chemistry-request@server.ccl.net Thu Apr 3 01:58:23 2003 Received: from chimfiz.icf.ro ([193.231.132.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h336vqG01574 for ; Thu, 3 Apr 2003 01:57:53 -0500 Received: from 127.0.0.1 (localhost [127.0.0.1]) by dummy.domain.name (Postfix on SuSE Linux 7.0 (i386)) with SMTP id 9C83830FD5; Thu, 3 Apr 2003 10:00:44 +0300 (EEST) Received: by chimfiz.icf.ro (Postfix on SuSE Linux 7.0 (i386), from userid 1157) id 3D39F31016; Thu, 3 Apr 2003 10:00:37 +0300 (EEST) Received: from localhost (localhost [127.0.0.1]) by chimfiz.icf.ro (Postfix on SuSE Linux 7.0 (i386)) with ESMTP id 3AA2B30FD5; Thu, 3 Apr 2003 10:00:37 +0300 (EEST) Date: Thu, 3 Apr 2003 10:00:37 +0300 (EEST) From: Sorana IONESCU To: Ivan Fedyanin Cc: chemistry@ccl.net Subject: Re: CCL:Memory problem running Gamess In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hello ivan, the poblem could be that you should increase the value of the 'memory' parameter in the $system group. try to do this. hope it helps, good luck. sorana --------------------------------------- This mail was scanned by RAV AntiVirus on behalf of the Institute of Physical Chemistry 'I.G. Murgulescu' of the Romanian Academy, Bucharest, ROMANIA From chemistry-request@server.ccl.net Thu Apr 3 03:41:41 2003 Received: from camdmail01.cam.accelrys.com ([192.190.183.254]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h338feG04636; Thu, 3 Apr 2003 03:41:40 -0500 In-Reply-To: <000601c2f91a$109596a0$0300a8c0@attbi.com> To: chemistry@ccl.net, "Computational Chemistry List" , h.rzepa@ic.ac.uk, "Konstantin Kudin" Cc: yeh@accelrys.com Subject: Re: CCL:Report from the ACS in New Orleans MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.0.1 February 07, 2003 Message-ID: From: rcompton@accelrys.com Date: Thu, 3 Apr 2003 08:41:38 +0000 X-MIMETrack: Serialize by Router on camdmail01/Server/Accelrys(Release 5.0.9 |November 16, 2001) at 04/03/2003 08:41:40 AM, Serialize complete at 04/03/2003 08:41:40 AM Content-Type: text/plain; charset="US-ASCII" Hi, You might want to take a look at http://www.dresden3d.com too. Kind regards, Richard. ___________________________ Mr Richard Compton Regional Director Accelrys Ltd. 334 Cambridge Science Park Cambridge CB4 0WN Office Tel. +44 1223 228 500 Office Fax. +44 1223 228 501 Direct Tel. +44 1223 228 546 Mobile +44 7740 029 611 Web. http://www.accelrys.com Email. rcompton@accelrys.com ____________________________ MedChem Awareness Day Accelrys is delighted to invite you to our free MedChem Awareness Day events being held May 1 and May 2 at our Cambridge office. Each one day event will focus on visualization, communication and computational methods that enable medicinal chemists and other bench scientists to design better lead candidates for synthesis. Topics to be discussed include ligand-receptor interactions, pharmacophore modelling, overlaying molecules, ADME/property prediction, database searching, and improving drug discovery through team collaboration. To sign-up for the event, please register at http://www.accelrys.com/seminars/med_chem_03/ "Mark Thompson" Sent by: "Computational Chemistry List" 02/04/2003 14:16 To: "Konstantin Kudin" , , cc: Subject: CCL:Report from the ACS in New Orleans Konstantin, The company was Dynamic Digital Depth Inc (www.ddd.com) The DDD VP that was at the booth was Robert Mannino (rmannino@ddd.com) Mark ================================= Mark Thompson, Ph.D. Planaria Software PO Box 55207 Seattle, WA 98155 http://www.arguslab.com FAX: 206-440-3305 ================================= > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On > Behalf Of Konstantin Kudin > Sent: Tuesday, April 01, 2003 1:58 PM > To: h.rzepa@ic.ac.uk; chemistry@ccl.net > Subject: CCL:Report from the ACS in New Orleans > > > Dear colleagues > > I'd like to find out what was the company that > presented the 3D technology described below. > > I stopped by at the same booth, and was quite > impressed by the demo they had. They showed a clip > converted into a pseudo-3D from flat images and it > looked not as good as true 3D but better than 2D. > The modelling part was good too. > > I talked to the presenter briefly, and he mentioned > that he actually was from a different company (not > Fujitsu). Unfortunately, I did not write down the > name, and can't remember what the company was. > > Anybody remembers/knows what was the company with > that 3D technology? > > Thanks! > > Konstantin > > > ---------- Forwarded message ---------- > > Date: Fri, 28 Mar 2003 13:02:57 +0000 > > From: "Rzepa, Henry" > > To: chemweb@ic.ac.uk > > Subject: Report from the ACS in New Orleans > > > > Its been a few years since I did one of these > > reports from an ACS > > meeting, but one item in particular caught my (and > > a lot of other ) eyes. > > > > CAChe were displaying LCD panel monitors which > > display true 3D images > > WITHOUT any need for glasses. The technology > > apparently comes in four > > flavours, each vying for market, which is a good > > omen for costs, which are > > expected to come spiraling down over the next 12 > > months. > > > > The largest display is a 40" (@$17,000), a 20" (@ > > around $8000) and most > > interestingly, a laptop to be released later this > > year. The effects were remarkable, > > although the depth of stereo vision is probably not > > (yet) as impressive as dedicated > > Crystaleyes systems > > > > Currently, it does need software drivers (openGL) > > and so specific software > > must be enabled. The CAChe software is so, and I > > gather a Powerpoint > > enabled 3D display is on the cards; I argued for > > enabling the Weh browser, > > perhaps Mozilla/Netscape will do it? > > > > >From what we saw, and with the predictions, it does > > seem that any serious > > molecular modeller or anyone interested in the 3D > > properties of molecules > > will be buying themselves these 3D LCD panels > > routinely in a years time > > or so! > > > > Apparently, a demonstration might be on the cards > > at Heathrow Airport on April > > 24. Anyone who is seriously interested in attending > > should contact > > Magda Karabon for free registration at + 48 12 429 > > 43 45 or ccs@fqspl.com.pl > > -- > > > > Henry Rzepa. > > +44 (0870) 132 3747 (eFax) > > http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, > > Imperial College London, SW7 2AZ, UK. > > > > > > chemweb: A list for Chemical Applications of the > > Internet. > > To post to list: mailto:chemweb@ic.ac.uk > > Archived as: > > http://www.lists.ic.ac.uk/hypermail/chemweb/ > > To (un)subscribe, mailto:majordomo@ic.ac.uk the > > following message; > > (un)subscribe chemweb > > List coordinator, Henry Rzepa > > (mailto:rzepa@ic.ac.uk) > > > > > > > > -= This is automatically added to each message by > > mailing script =- > > CHEMISTRY@ccl.net -- To Everybody | > > CHEMISTRY-REQUEST@ccl.net -- To Admins > > Ftp: ftp.ccl.net | WWW: > > http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > > > > > > > > __________________________________________________ > Do you Yahoo!? > Yahoo! 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