From chemistry-request@server.ccl.net Fri Aug 24 13:27:56 2001 Received: from mail-nb00s0.nbnet.nb.ca ([198.164.200.23]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7OHRuM20152 for ; Fri, 24 Aug 2001 13:27:56 -0400 Received: from IP010166115218.mta.ca ([142.166.93.67]) by mail-nb00s0.nbnet.nb.ca (Post.Office MTA v3.5.3 release 223 ID# 0-68911U130000L130000S0V35) with ESMTP id ca for ; Fri, 24 Aug 2001 14:27:54 -0300 Message-Id: <5.0.2.1.0.20010824143333.00a92b30@mailserv.mta.ca> X-Sender: mculf@mailserv.mta.ca X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Fri, 24 Aug 2001 14:34:52 -0300 To: chemistry@ccl.net From: Miroslava Culf Subject: calculations for optical coatings Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Dear All, I am interested in finding out more about modelling and calculations done for optical coatings and also more generally calculations done in order to get properties and characteristics of surface coatings and surfaces. I am most interested in review papers and books but I would be very glad to hear about more specific calculations as well. Also I was wondering if there is a good recent book on Computational Chemistry in Material Science. I was out of science (and this list) for couple of years (while I was satisfying my maternal instincts) so I apologize if I am repeating some similar questions from the near past. Thanks a lot for help! Sincerely Mira Dr. Miroslava Culf Tel. (506) 853-8395 mculf@mta.ca From chemistry-request@server.ccl.net Fri Aug 24 00:32:17 2001 Received: from smtp.csc.fi ([193.166.0.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7O4WGM24500 for ; Fri, 24 Aug 2001 00:32:16 -0400 Received: from sampo.csc.fi (sampo.csc.fi [193.166.1.154]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id HAA26581 for ; Fri, 24 Aug 2001 07:32:14 +0300 Date: Fri, 24 Aug 2001 07:32:14 +0300 (EEST) From: Maija Lahtela To: Subject: What configuration for G98 In Linux Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8BIT Hi All CCLers, I have a similar question as Peter Dinér who asked about AMD vsPentium for G98 calc. in Linux. I am interested also what blas library you have used for Red Hat 7.1 and if you have any benchmark with different blas libraries and Pentium types. It would be intersting hear about the results of linux G98 vs G98W. Regards, Maija Lahtela-Kakkonen ***************************************************** Maija Lahtela-Kakkonen, Application Scientist / Chemistry CSC-Scientific Computing Tekniikantie 15 a D, P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 /050-3819506, FAX 358-9-4572302 E-MAIL mlahtela@csc.fi, Internet:www.csc.fi **************************************************** From chemistry-request@server.ccl.net Thu Aug 23 18:33:38 2001 Received: from femail42.sdc1.sfba.home.com ([24.254.60.36]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7NMXXM15735 for ; Thu, 23 Aug 2001 18:33:34 -0400 Received: from C1353359A ([65.4.172.51]) by femail42.sdc1.sfba.home.com (InterMail vM.4.01.03.20 201-229-121-120-20010223) with SMTP id <20010823223320.KPAF8180.femail42.sdc1.sfba.home.com@C1353359A>; Thu, 23 Aug 2001 15:33:20 -0700 Message-ID: <001c01c12c23$9bba7450$33ac0441@sttln1.wa.home.com> Reply-To: "Mark A. Thompson" From: "Mark A. Thompson" To: "Alice NgarKit Ko" , References: Subject: Re: CCL:moving molecules Date: Thu, 23 Aug 2001 15:33:18 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 You can try ArgusLab. Freely available from www.planaria-software.com (Use the manipulator to move selected atoms.) Mark ------------------------------------------------------------------------- home page: http://members.home.net/markt158/ ----- Original Message ----- From: "Alice NgarKit Ko" To: Sent: Thursday, August 23, 2001 12:46 PM Subject: CCL:moving molecules > Hi all, > > Does anyone know how to move molecules around? I want to move some water > molecules in some specific area inside my protein. But I don't know the > xyz coordinates of the target locations. I would like to be able to > visualize the protein and the water molecules, and then just use the mouse > to drag the water molecules into my protein. Is there any software out > there can do that? I would appreciate any suggestion. > > Thank you very much > > Alice > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > >