From chemistry-request@server.ccl.net Sun Feb 20 05:20:51 2000 Received: from hermes.bmc.uu.se (hermes.bmc.uu.se [130.238.39.159]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA23383 for ; Sun, 20 Feb 2000 05:20:50 -0500 Received: from alpha2.bmc.uu.se ([130.238.37.65]) by hermes.bmc.uu.se (Post.Office MTA v3.5.3 release 223 ID# 0-62649U1500L1000S0V35) with SMTP id se for ; Sun, 20 Feb 2000 10:16:00 +0100 Received: from janmarel.ANST.UU.SE by alpha2.bmc.uu.se (5.65v3.2/1.1.10.5/07Jan00-1145AM) id AA04805; Sun, 20 Feb 2000 10:14:36 +0100 Date: Sun, 20 Feb 2000 10:17:06 +0100 (W. Europe Standard Time) From: John Marelius To: CCL Subject: CC resources in French? In-Reply-To: Message-Id: X-X-Sender: john@alpha2.bmc.uu.se Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL-ers, I am looking most of all for an english-to-french dictionary of computational chemistry. I'd be happy to find also texts in French on computational chemistry and computer-aided drug design. The reason is I'm trying to translate an abstract text from English to French. Any help will be much appreciated. John Marelius +-----------------------------------------------------------------+ | John Marelius | | Dept. of Cell & Molecular Biology, Uppsala University | | E-mail: john@alpha2.bmc.uu.se | +-----------------------------------------------------------------+ From chemistry-request@server.ccl.net Sun Feb 20 03:27:06 2000 Received: from hotmail.com (f51.law3.hotmail.com [209.185.241.51]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA22778 for ; Sun, 20 Feb 2000 03:27:05 -0500 Received: (qmail 32805 invoked by uid 0); 20 Feb 2000 07:18:53 -0000 Message-ID: <20000220071853.32804.qmail@hotmail.com> Received: from 207.58.22.57 by www.hotmail.com with HTTP; Sat, 19 Feb 2000 23:18:53 PST X-Originating-IP: [207.58.22.57] From: "Y Z" To: CHEMISTRY@ccl.net Subject: Three dimensional FFT Date: Sun, 20 Feb 2000 02:18:53 EST Mime-Version: 1.0 Content-Type: text/plain; format=flowed Hi, Are there any way to calculate a (256,256,256) order DOUBLE COMPLEX FFT in FORTRAN77? I tried to do the following subrouitine but cannot pass the compiling. By f77 in SGI : Warning: Stack frame size (270015328) larger than system limit (67108864) +++++++++++++++++++++++++++++++++ program test IMPLICIT DOUBLE PRECISION (A-H,O-Z) DOUBLE COMPLEX AA(256,256,256) DIMENSION ID(64),CC(64) DIMENSION NORD(3) DO 100 i=1,256 DO 100 j=1,256 DO 100 k=1,256 xx=DBLE(I+j+k) AA(i,j,k)=DCMPLX(xx,0.0D0) 100 CONTINUE NORD(1)=8 NORD(2)=8 NORD(3)=8 IERR=0 CALL DFFT3D(dta,NORD,ID,CC,1,IERR) STOP END ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From chemistry-request@server.ccl.net Sun Feb 20 13:31:26 2000 Received: from judy.ic.ac.uk (judy.ic.ac.uk [155.198.5.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA26158 for ; Sun, 20 Feb 2000 13:31:25 -0500 Received: from juliet.ic.ac.uk ([155.198.5.4]) by judy.ic.ac.uk with esmtp (Exim 2.12 #1) id 12Ma6T-0002PP-00 for CHEMISTRY@ccl.net; Sun, 20 Feb 2000 17:25:05 +0000 Received: from origin.ch.ic.ac.uk ([155.198.224.252] helo=chcmga.ch.ic.ac.uk) by juliet.ic.ac.uk with esmtp (Exim 2.12 #1) id 12Ma6Q-0003WK-00 for CHEMISTRY@ccl.net; Sun, 20 Feb 2000 17:25:02 +0000 Received: from dialup-4-16.net.ic.ac.uk ([155.198.8.64]) by chcmga.ch.ic.ac.uk with esmtp (Exim 2.02 #1) id 12Ma6S-002uwO-00; Sun, 20 Feb 2000 17:25:04 +0000 Mime-Version: 1.0 X-Sender: rzepa@argon.ch.ic.ac.uk Message-Id: Date: Sun, 20 Feb 2000 17:23:40 +0000 To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: Use of SVG in chemistry Content-Type: text/plain; charset="us-ascii" The XML based SVG (scalable vector graphics ) format has been a long time coming, but at last good quality software to create and view it is available from several sources. A very brief illustration of SVG can be found at http://www.ch.ic.ac.uk/svg/ If anyone knows of modelling software which supports SVG directly (the normal route is via Postscript or stylesheets) please let me know and I will include it in the above page. Henry Rzepa. Imperial College, Chemistry Dept. +44 171 594 5774 (Office) +44 171 594 5804 (Fax) From chemistry-request@server.ccl.net Sun Feb 20 15:45:28 2000 Received: from isaac.chem.ucla.edu (isaac.chem.ucla.edu [128.97.139.162]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA26659 for ; Sun, 20 Feb 2000 15:45:28 -0500 Received: from localhost (nxg@localhost) by isaac.chem.ucla.edu with SMTP (8.7.1/8.7.1) id LAA18308; Sun, 20 Feb 2000 11:38:58 -0800 (PST) Date: Sun, 20 Feb 2000 11:38:57 -0800 (PST) From: Niri Govind To: Y Z cc: CHEMISTRY@ccl.net Subject: Re: CCL:Three dimensional FFT In-Reply-To: <20000220071853.32804.qmail@hotmail.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hi, there are very good 3d-fft routines as part of the libcomplib.sgimath libraries on the sgis. you can get information on how to use them by looking at the man pages. you will need to link to this library when you compile your program... try man fft, this should give you all the info you need. hope this helps cheers -niri _______________________________________________________________________ Niranjan Govind, Ph.D Tel (Work): 310-206-5104 University of California Fax (Work): 310-206-4038 Los Angeles, CA 90095-1569 Email: nxg@chem.ucla.edu niri_govind@yahoo.com _______________________________________________________________________ On Sun, 20 Feb 2000, Y Z wrote: > Hi, > > Are there any way to calculate a (256,256,256) order > DOUBLE COMPLEX FFT in FORTRAN77? I tried to do the > following subrouitine but cannot pass the compiling. > > > By f77 in SGI : > > Warning: Stack frame size (270015328) larger than system limit (67108864) > > +++++++++++++++++++++++++++++++++ > > program test > IMPLICIT DOUBLE PRECISION (A-H,O-Z) > DOUBLE COMPLEX AA(256,256,256) > DIMENSION ID(64),CC(64) > DIMENSION NORD(3) > DO 100 i=1,256 > DO 100 j=1,256 > DO 100 k=1,256 > xx=DBLE(I+j+k) > AA(i,j,k)=DCMPLX(xx,0.0D0) > 100 CONTINUE > NORD(1)=8 > NORD(2)=8 > NORD(3)=8 > IERR=0 > CALL DFFT3D(dta,NORD,ID,CC,1,IERR) > STOP > END > > > > ______________________________________________________ > Get Your Private, Free Email at http://www.hotmail.com > > > > -= 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 > > > > > >