From chemistry-request@ccl.net Fri Mar 1 08:43:24 1991 Date: Fri, 1 Mar 91 08:32 EST From: "WILLIAM E. BLASS" Subject: lists and what is useful, etc. To: chemistry@ccl.net Status: R It would seem that useful exchanges of information, hints, suggestions, position availability, even a short a nnouncement of being "at liberty" by a newly minted Ph.D. - all give meaning and value to a Listserve list. For those bothered by a given class of messa, the same thing done with junk mail of no interest can be done here - DELETE. It is very easy, in the comfort of one or another well supported, well endowed, set of circumstances to begin to propose that life and lists should conform to what I like to think of as "highly localized" standards... I, for one, find the list worth reading and often pass along postings of one form or another, to persons who would never see the item were it not posted here. Of course, 'tis only a physicists view, and we all know what that infers ;-) Bill Blass Professor of Physi Associate Director for Research and Academic Computing University of Tennessee, Knoxville bblass@utkvx.utk.edu --- From chemistry-request@ccl.net Fri Mar 1 13:35:45 1991 Date: Fri, 1 Mar 91 13:17 EDT From: MCFARLND%CWRU.BITNET@CUNYVM.CUNY.EDU Subject: Re: ESR simulation program To: CHEMISTRY@ccl.net Status: R Particularly for Horst Stratemeier (horst@tasman.cc.utas.edu.au) Hello, I saw your request for information posted to the chemistry@ccl.net list. The following is from the "The Software Directory", one of the many files I search in Dialog Information Services (information retrieval being one of a number of things I do at my small-medium size company). I have no personal experience with these particular programs (does anyone else out there?). Hope this is enough for your needs (and with the hope that this doesn't get into the commercial product controversy). -Chuck McFarland McGean-Rohco, Inc. Cleveland, Ohio Bitnet: MCFARLND@CWRU ************************************************************************** ESRA II ISPN: 10729-265 CALLEO SCIENTIFIC SOFTWARE 1300 MIRAMONT DR. FT. COLLINS , CO 80524 USA (303)493-8573 Warranty available ( LIMITED ) SYSTEMS DISTRIBUTION MEMORY PRICE DATE APPLE MACINTOSH, MAC II, PLUS, SE, IIX, IICX, IICI, SE/30, IIFX 3 1/2-inch disk 1024K 295.00 05/01/89 Requires: 68881 math co-processor. BRIEF DESCRIPTION: A first-order powder and solution electron spin resonance spectral simulation application. Can simulate up to 24 nuclear spin sets. LONG DESCRIPTION: ESRA II permits the user to define nuclear abundances, spectrometer frequency, line width, spectral width, g, hyperfine coupling constants and spectral resolution. All naturally occurring isotopes for the first 103 elements are supported. ESRA II enables the user to simulate anisotropic g and A tensors, only anisotropic g tensors or only anisotropic A tensors. Powder spectra can be simulated with either Gaussian or Lorentzian lineshapes. The user specifies the number of integration steps in the solid angle surface integration. The on-screen spectrum can be copied to the Clipboard for use with other applications. The on-screen spectrum can also be printed directly via the Apple ImageWriter or LaserWriter. Spectra can be saved in PICT files. Has the ability to read and write spectral datasets in ASCII files. Comes with a comprehensive manual that includes a tutorial, a reference section and a chapter describing the methodology used. --------------------------------------------------------------------------- ESRA (VER. 1.0) ISPN: 10729-260 Warranty available ( LIMITED ) SYSTEMS DISTRIBUTION MEMORY PRICE DATE APPLE MACINTOSH, MAC II, PLUS, SE, IIX, IICX, IICI, SE/30, IIFX 3 1/2-inch disk 512K 225.00 05/01/89 BRIEF DESCRIPTION: As previous LONG DESCRIPTION: As previous --------------------------------------------------------------------------- ESR II (VER. 1.0) ISPN: 10729-255 CALLEO SCIENTIFIC SOFTWARE 1300 MIRAMONT DR. FT. COLLINS , CO 80524 USA (303)493-8573 Warranty available ( LIMITED ) SYSTEMS DISTRIBUTION MEMORY PRICE DATE APPLE MACINTOSH, MAC II, PLUS, SE, IIX, IICX, IICI, SE/30, IIFX 3 1/2-inch disk 1024K 245.00 05/01/89 Requires: 68881 math co-processor. BRIEF DESCRIPTION: A first-order isotropic electron spin resonance spectral simulation application. Can simulate up to 24 nuclear spin sets. LONG DESCRIPTION: ESR II permits the user to define nuclear abundances, spectrometer frequency, line width, spectral width, g, hyperfine coupling constants and spectral resolution. All naturally occurring isotopes for the first 103 elements are supported. The on-screen spectrum can be copied to the Clipboard for use with other applications. The on-screen spectrum can also be printed directly via the Apple ImageWriter or LaserWriter. Spectra can be saved in PICT files. ESR has the ability to read and write spectral datasets in ASCII files. Comes with a comprehensive manual that includes a tutorial, a reference section and a chapter describing the methodology used. --------------------------------------------------------------------------- ESR (VER. 1.0) ISPN: 10729-250 Warranty available ( LIMITED ) SYSTEMS DISTRIBUTION MEMORY PRICE DATE APPLE MACINTOSH, MAC II, PLUS, SE, IIX, IICX, IICI, SE/30, IIFX 3 1/2-inch disk 512K 175.00 05/01/89 BRIEF DESCRIPTION: As previous LONG DESCRIPTION: As previous --- From jkl@ccl.net Fri Mar 1 15:26:55 1991 Date: Fri, 01 Mar 91 15:12:17 EST From: jkl@ccl.net Subject: ESR simulation programs To: chemistry@ccl.net Status: R > POSTED by JKL for jtwarden@charis.chem.rpi.edu (Joseph T. Warden) > From jtwarden@charis.chem.rpi.edu Fri Mar 1 14:21:39 1991 From: jtwarden@charis.chem.rpi.edu Subject: ESR simulation programs Status: R In reference to the query (and the following response) for information about vendors of ESR simulation programs: >Hello, I saw your request for information posted to the chemistry@ccl.net >list. The following is from the "The Software Directory", one of the many >files I search in Dialog Information Services (information retrieval being >one of a number of things I do at my small-medium size company). I have >no personal experience with these particular programs (does anyone else out >there?). Hope this is enough for your needs (and with the hope that this >doesn't get into the commercial product controversy). > -Chuck McFarland > McGean-Rohco, Inc. > Cleveland, Ohio Bitnet: MCFARLND@CWRU Most ESR spectroscopists are very forthcoming with simulation codes - I, as do many of my colleagues, use a variety of programs - many tailored for specific purposes or cpu platforms. I would suggest that you contact an ESR person in your corner of the world and discuss your project. I would think the nearest "guru" to you would be John Pilbrow at Monash University. More generally, the International EPR/ESR) Society is forming a Standing Committee on Software (Richard Cammack, Kings College London). The Society may be contacted c/o Linn Belford (belford@uiucscs.BITNET). Joseph Warden Department of Chemistry Rensselaer Polytechnic Institute _____________________________________________________________________ Joseph T. Warden Department of Chemistry and Center for Biophysics Rensselaer Polytechnic Institute Troy, NY 12180-3590 Telephone: (518) 276-8482 (Office) -or- (518) 276-8483 (Lab) FAX: (518) 276-2636 E-Mail: (BITNET) jtwarden@rpitsmts (INTERNET) jtwarden@charis.chem.rpi.edu jtwarden@mts.rpi.edu jtwarden@rpi.edu _____________________________________________________________________ ---