From chemistry-request@ccl.net Tue Aug 20 04:03:25 1991 Date: Tue, 20 Aug 91 09:49:10 +0200 From: Florian Mueller-Plathe To: CHEMISTRY@ccl.net Subject: Wanted: contour plot program Status: R Brothers and Sisters, has anybody got a program/routine for doing contour plots. Preferably for Xwindows plus hardcopy output (Postscript). Your help will be appreciated. Florian Mueller-Plathe Laboratorium fuer Physikalische Chemie, ETH-Zentrum CH-8092 Zuerich, Switzerland Tel: -41-1-256 28 50, E-mail: fmp@igc.ethz.ch "Hipness is not a state of mind, it is a fact of life." Julian "Cannonball" Adderley From chemistry-request@ccl.net Tue Aug 20 11:07:00 1991 Date: 20 August 1991 09:19:31 CDT From: "Bob Goldstein 6-6664" To: Subject: contour plots Status: R As to contour plots (and other plots), I have used xmgr, available by FTP from ese3.ese.ogi.edu in pub/grtool/rs6000/xmgr-proto.tar.Z (obviously the rs6000 version, but there are others). The version I have is a prototype, but it works fine (just missing a few features). It runs with X, does postscript, and has source code (I actually took the contouring code and adapted it for my purposes without any problems). Hope this helps. bobg From chemistry-request@ccl.net Tue Aug 20 11:25:44 1991 Date: Tue, 20 Aug 91 17:13:35 +0200 From: Florian Mueller-Plathe To: CHEMISTRY@ccl.net Subject: Contour plot program Status: R Hi, after buckets of replies to my request for a contour plot program I thought I should summarise them for other people's benefit: - several people suggested to use Mathematica. Apart from being expensive (at least for workstations) I don't like its file handling. (A matter of personal taste, admittedly.) - someone suggested a PC package called GLE32D which he says is available free of charge from wsmr-simtel20.army.mil. Can't judge it since I do not have a PC. - apE does it, but went commercial recently, although there might still be some old (=free ?) versions around. - several people have pointed out that many of the QC packages contain a contouring routine somewhere. Sorry folks, but we don't want to poke around in half a million lines of prehistoric Fortran, do we? - a better suggestion is probably to use Psi88 from Jorgensen's group. Supposedly available from www.ccl.net. I have not (yet) tried it. - The best I could find so far is "contour" (what an imaginative name!) which is available from a few million ftp sites. Poll Archie for the one nearest to you. It runs under X, produces Postscript, what more do we want. Actually, when I sent in the request I thought there might be something really fancy out there, something like xvgr but for 3D data. Doesn't seem to be the case yet. Thanks to all who replied, Florian Mueller-Plathe (fmp@igc.ethz.ch) ps: For those of you who wrote back that they liked the Cannonball Adderley quote, here's a Miles Davis one: "I ain't take no shit from nobody ..." From chemistry-request@ccl.net Tue Aug 20 15:24:36 1991 Date: Tue, 20 Aug 91 15:13:26 -0400 From: jjr5@po.CWRU.Edu (Joseph J. Reed-Mundell) To: chemistry@ccl.net Subject: dielectric constsan Status: R 1 I am presently doing impedance measurements of cysteine modified gold electrodes. To properly model the system, I need a value for dielectric constsnt of cysteine. I have not had much luck in obtaining the value. Any help would be greatly appreciated. From R2VJV@vm1.cc.UAKRON.EDU Tue Aug 20 16:44:42 1991 Date: Tue, 20 Aug 91 16:34:34 EDT From: R2VJV%AKRONVM@vm1.cc.UAKRON.EDU Subject: IBM-6000... To: chemistry-request@ccl.net Status: R hi folks, We are in the process of buying a workstation/IBM - 6000 machine. Our primary interests are in computing Molecular Dynamics/ Monte Carlo trajectories of molecular fluids, such as dodecane,decane etc. We are currently working on Hydrogen bonding systems of mixtures of fluids. We are of the opinion that we c an buy a faster IBM 6000 for the cost of a silicon graphics workstation. I am a lso told that most of the MD softwares supported by POLYGEN,TRIPOS etc., are tr ansportable to IBM- 6000 machines. Is it true? Has anybody used these machines for similar purposes? If so, what are the advantages and disadvantages? what ab out graphics supports? I would very much appreciate if you could share yuor ex periences with me. thanks in advance. venkatesh.