From owner-chemistry@ccl.net Thu Jul 6 01:39:58 1995 Received: from mastermodel.ps.uci.edu for sliu@mastermodel.ps.uci.edu by www.ccl.net (8.6.10/930601.1506) id BAA24357; Thu, 6 Jul 1995 01:31:58 -0400 Received: from localhost.ps.uci.edu by mastermodel.ps.uci.edu (920330.SGI/5.17) id AA12369; Wed, 5 Jul 95 22:31:55 -0700 Message-Id: <9507060531.AA12369@mastermodel.ps.uci.edu> To: chemistry@ccl.net Subject: Docking Program Date: Wed, 05 Jul 95 22:31:53 -0800 From: Song Liu Dear Netter: I am looking for a docking program that does more global conformational search. I would be happy to summarize all responses. If you can point out possible ftp site for the programs, that would be really helpful Thanks in advance Song Liu Postdoctoral Researcher Institute of Biomedical Science Academia Sinica, Taiwan From owner-chemistry@ccl.net Thu Jul 6 03:55:03 1995 Received: from garam.kreonet.re.kr for moon@kistmail.kist.re.kr by www.ccl.net (8.6.10/930601.1506) id DAA25756; Thu, 6 Jul 1995 03:44:43 -0400 Received: from kistmail.kist.re.kr (kistmail.kist.re.kr [161.122.12.3]) by garam.kreonet.re.kr (8.6.9H1/8.6.9) with SMTP id QAA07305 for ; Thu, 6 Jul 1995 16:47:31 +0900 Received: by kistmail.kist.re.kr (5.65/KISTMAIL-0.1) id AA22773; Thu, 6 Jul 95 16:42:00 +0900 Date: Thu, 6 Jul 95 16:42:00 +0900 From: moon@kistmail.kist.re.kr (Moon Tae Sung) Message-Id: <9507060742.AA22773@kistmail.kist.re.kr> To: chemistry@ccl.net Subject: dielectric constant Dear Netters I am doing protein molecular dynamics simulation using Discover (Biosym Inc.) . I hope to know the dielectric constant that mimics the solvent effect.  in cvff forcefield. Thanks. From owner-chemistry@ccl.net Thu Jul 6 05:55:03 1995 Received: from fochsg01.tu-graz.ac.at for zuegg@fochsg01.tu-graz.ac.at by www.ccl.net (8.6.10/930601.1506) id FAA26722; Thu, 6 Jul 1995 05:40:00 -0400 Received: by fochsg01.tu-graz.ac.at id AA08190 (5.67a/IDA-1.5t for Osc - CompChemList ); Thu, 6 Jul 1995 11:40:43 +0200 Date: Thu, 6 Jul 1995 11:40:43 +0200 (MDT) From: Johannes Zuegg To: Osc - CompChemList Subject: Announcement: Enantioselectivity Calc/Displ Programs Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ------------------------------------------------------------------------------- Selectivity 1.0 for Mac and Windows by: K. Faber, H. Hoenig and A. Kleewein; Copyright (C) December 1994. ------------------------------------------------------------------------------- Description This program can be used for the calculation of the selectivity - expressed as the Enantiomeric Ratio E - of a kinetic resolution of enantiomers for irreversible reactions. A short description how to operate it is included in the main window. More detailed information on the theoretical background and of the merits and limits of the method is described in the help-file. A detailed paper on this topic will be published in Preparative Biotransformations , S. M. Roberts (Ed.), Wiley, 1995. The program may be freely given away but must not be sold. As this program is still under development, any suggestions and comments for improvements, corrections, desired additional features or hard- and software incompatibilities are highly welcome. Please use the contact adress given below. ------------------------------------------------------------------------------- Programs * Mac - Version 1.0 The program runs under system 6.X or higher and any standard Macintosh configuration should be compatible. The program is available on our site: Http://www-orgc.tu-graz.ac.at/programs/enantio/mac The program selectiv.hqx and the help-file selhelp.hqx (MS-Word document) can be obtained in BinHex-form by clicking on the name. There are no preferences to be installed. For the decoding we recommend any application from the Stuff/Unstuff-family. * Windows - Version 1.0 The program is written in VBasic 3.0 and runs with Windows 3.1 or higher. The program is available as a self extracting file or as compressed Zip file on our site: Http://www-orgc.tu-graz.ac.at/programs/enantio/win Please transfer the program selectiv.exe by clicking on the name and then start the program in a local directory on your site. The program will create the installation files. The selectiv.zip must be uncompressed with pkunzip and includes the same files as the selfextracting file. (!) In case you encounter a problem or when you need the program on disc or via email please contact the adress given below by phone, letter, fax or e-mail. ------------------------------------------------------------------------------- Contact Kurt Faber (for Mac-Version) E-Mail:faber@orgc.tu-graz.ac.at Phone:++43-316-873-8254 Helmut Hoenig (for Windows-Version) E-Mail:hoenig@orgc.tu-graz.ac.at Phone:++43-316-873-8246 Institute for Organic Chemistry at Technical University of Graz Stremayrgasse 16, A-8010 Graz, AUSTRIA Fax: ++43-316-811-057 ------------------------------------------------------------------------------- Enjoy the program Johannes Zuegg --------------------------------------------------------------------- Institute for Organic Chemistry Tel : +43 [0]316 873-8246 University of Technology Graz 6387 Stremayrgasse 16 Fax : +43 [0]316 815710 A-8010 Graz (Austria) EMail: Zuegg@orgc.tu-graz.ac.at --------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Jul 6 06:25:03 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA27030; Thu, 6 Jul 1995 06:11:14 -0400 Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 6 Jul 1995 11:09:31 +0100 Date: Thu, 6 Jul 1995 11:10:19 +0100 (BST) From: A J Turner To: chemistry@ccl.net Subject: X11 over the net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Has anyone succeeded in performing X11 over the internet, via a modem? I have Exceedw and Trumpet and would like to experement with X11, even if it runs very slowly. All the best Alex P.S. I have been out of it for a bit - what happened about support for this list? +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From owner-chemistry@ccl.net Thu Jul 6 10:22:18 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id KAA01217; Thu, 6 Jul 1995 10:13:00 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA26531; Thu, 6 Jul 95 14:23:22 +0200 X-Nupop-Charset: Swiss Date: Thu, 6 Jul 1995 14:23:21 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <51802.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: BABEL for Linux Dear Colleagues; Does anyone know if the format conversion programme BABEL has been com- piled for execution under Linux? If so, kindly send details. Also, please send me the FTP site and the name of the subdirectory and file of the source code for the latest version of BABEL. (Don't send me WWW home pages, because I don't have access to the WWW yet.) Thanks in advance to all responders. Sincerely,, (Dr.) S. Shapiro ZH, CH toukie@zui.unizh.ch From owner-chemistry@ccl.net Thu Jul 6 11:06:45 1995 Received: from gaia.msicam.co.uk for rnobes@msicam.co.uk by www.ccl.net (8.6.10/930601.1506) id KAA02899; Thu, 6 Jul 1995 10:55:25 -0400 Received: by gaia.msicam.co.uk (931110.SGI/SMI-4.1 (MSI-Cambridge)) id AA18933; Thu, 6 Jul 95 15:50:38 +0100 From: rnobes@vishnu.msicam.co.uk (Ross Nobes) Message-Id: <9507061450.AA18933@gaia.msicam.co.uk> Subject: Molecular Quantum Mechanics Conference registrations To: chemistry@ccl.net Date: Thu, 6 Jul 1995 15:50:37 +0100 (BST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 871 Molecular Quantum Mechanics: Methods and Applications University of Cambridge, 3-7 September 1995 __________________________________________________________________ We have now reached the limits imposed by lecture theatre size and college accommodation, so we are unable to accept any further registrations. My apologies if you intended to come but didn't get round to registering! -- +----------------------------------------------------------------+ | Ross Nobes | | Molecular Simulations Phone: + 44 1223 413300 | | 240/250 The Quorum Fax: + 44 1223 413301 | | Barnwell Road | | Cambridge CB5 8RE, UK E-mail: rnobes@msicam.co.uk | +----------------------------------------------------------------+ From owner-chemistry@ccl.net Thu Jul 6 11:51:46 1995 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.6.10/930601.1506) id LAA04147; Thu, 6 Jul 1995 11:37:23 -0400 Received: by helix.nih.gov (940715.SGI.52/1.35(m-sg-1.0)) id AA07640; Thu, 6 Jul 95 11:37:22 -0400 Date: Thu, 6 Jul 95 11:37:22 -0400 From: mn1@helix.nih.gov (M. Nicklaus) Message-Id: <9507061537.AA07640@helix.nih.gov> To: CHEMISTRY@ccl.net Subject: SUMMARY: Color Printers Dear CCL'ers, This is the summary of the responses I received to my question on color printers I asked a few weeks ago. My question as well as the answers have been slightly edited for the sake of brevity. I had hoped to receive experience reports on some of the newer high-end printers such as the Apple Color LaserWriter 12/600 PS, DEC Colorwriter 1000, Fargo Primera Pro, HP Color LaserJet, QMS magicolor LX, Seiko Professional ColorPoint 2 PSF, the Tektronix Phaser models 240, 340, 440, 480, 540, and others; but presumably these are just too new to have been purchased by many groups as of now. Thanks to all who responded. Marc C. Nicklaus ====================================================================== QUESTION: ========= (asked on June 12, 1995) We are looking at buying a new color printer for our molecular modeling group. We are interested in a printer that can produce publication-quality output, such as color figures to be included in manuscripts, or color overhead transparencies. The capability to print on plain paper would be nice but is not a necessity. The printer is going to be hooked up to a SG workstation. Since quite a number of new color printers have been put on the market by various manufacturers in the recent past, we'd like to ask everyone about their experiences with especially this new crop of machines, and what you think is the best color printer available at this time for printing, e.g., complex protein structures and the like. ====================================================================== ANSWERS: ======== From: shenkin@still3.chem.columbia.edu (Peter Shenkin) We recently purchased a Tektronix Phaser 140, which is their lowest- cost model -- ca. $1500, with extra RAM. It's a 4-color inkjet, and can print on plain paper, two special coated papers they sell, or transparencies they sell. It's got serial, AppleTalk and parallel ports (I think Ethernet costs extra, but not certain), and is a PostScript printer. You can feed simultaneous input into all ports, and it will do its own spooling. Summary: we've had it maybe six months, and we love it. The blank transparancies are expensive, as are the coated papers. I like the less expensive coated paper (non-glossy) best; copies come out much better than on plain Xerox paper, I guess because the ink doesn't soak in as much, but sits closer to the surface. I think the print quality is really excellent. If we printed color pages more frequently we'd want a faster and more expensive machine, but this one is great for the 10 pages a week or so we use it for. It's been very reliable; changing the ink cartridges is easy and not messy, and we've never had problems of any sort, except bringing the machine up the first day we got it. (It turned out our third-party supplier had plugged the add-on RAM into the wrong slot.) Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ.,* New York, NY 10027; shenkin@columbia.edu; (212) 854-5143 * ---------------------------------------------------------------------- From: mouron@ext.jussieu.fr (thymallus) In my opinion The Stylus Color" (720dpi) from Epson is one of the best printer for molecular modeling printing, price/quality unbeatable for a inkjet printer equivalent to a laser printer !!. The quality is incredible but there is only one drawback : the Stylus Color is slow. MOURON LUDOVIC Laboratoire d'informatique 11, rue Pierre et Marie Curie 75231 PARIS CEDEX 05 fax 33 1 43 25 79 75 Tel : 33 1 44 27 67 27 mouron@ext.jussieu.fr ---------------------------------------------------------------------- From: "McDaniel, Joe" For $350 the Canon BJC-4000 is great. For about $530, the EPSON Stylus COLOR can do 720 dpi on special paper. The HP 660C (about the same price) is also very good. After that, I understand the Tektronix printer for about $5000 using solid wax is the next step up the scale. After that, figure about $9000+ or so for the high end laser systems and the wide (40") poster makers. ---------------------------------------------------------------------- From: Jim Gano My experience at this point is that the older thermal wax printers are past technology. We have one and I do not use it. For one thing, the wax can transfer off. The Kinkgos does a really nice job but their printer is very expensive. Dye sublimation seems to be just coming into its own. 'Very expensive for materials. ---------------------------------------------------------------------- From: ross@cgl.ucsf.EDU You might want to direct your query to Paul Chung at NASA Ames (pchung@nas.nasa.gov) - this is a site that spends a fair bit of time on color printer evaluation & selection. Since they are in aerodynamics, they don't get chemistry mailings. Bill Ross {I did that, however never got a reply. M.N.] ---------------------------------------------------------------------- From: Jie Yuan We have had our ESC (Epson Stylus Color) for more than 3 months and we are very happy with it. The ESC has 720x720 dpi cmyk ability, costs $496 at local CompUSA store, can be used on Mac on the serial line, or PC/SGI/etc on the parallel line. If you have Irix 5.x, and the Impressario server software, you can use the ESC driver written by Paul ??? (forgot his last name) of SGI to handle many graphic formats, including PS, GIF, TIFF, RGB, and render in 180, 360 or 720 dpi, mono or cmyk. The default for SGI is to use the parallel port, mainly for speed. Transmitting the cmyk data of a full page takes very long time over serial line (over 0.5 hour)! There is no ethernet support for this printer, although there is an option of AppleTalk (~$140), which is still way too slow. So far, parallel is the best way to go. Epson has announced a release of new driver software for the Macintosh which may become available in the middle of July 1995. For SGI users with Impressario, the ESC drive is available via anon ftp or WWW, and it is free and supported by the author at SGI. I have read some postings in the comp.sys.mac.printing group on the internet that talked about HP 850c, available only in European countries for now. I would expect it to arrive in the US market pretty soon at about $650. It is a 600x600 dpi printer, and is supposedly faster than the ESC. I wish someone would write a driver software for this printer for SGI platform. I am not sure if HP has a driver for SGI but I doubt very much. I have seen the print out from HP 650c, 550c, 560c, 1200c. None of them is as good as ESC, plus they are not waterproof no matter how long you have dried them. ESC print outs are waterproof after a few hours of drying. The brightness of the print out on plain paper by the HP printers is almost always a bit higher than ESC's. However, the ESC prints very bright figures on transparencies and coated papers, expecially in 720 dpi mode. HP 1200s/ps is postscript and networkable. I am not sure if it can be put on ethernet. It is a 300x300 dpi printer. It is not worth considering if you care about the resolution of the figures, IMHO. It is not cheap ($1800?). Without PS, it costs more than $1000 and is a waste of money compared with 550c ($300?), or the like from HP. In the comp.sys.sgi.* groups, I saw postings of ESC users on, of course, SGI machines. Speed was good, thanks to the parallel ports. Picture quality was unparalleled by any inkjets, and beats many dye/wax sub. printers. Jie Yuan, PhD - Pharmacology & Cell Biophysics - U. Cincinnati -- Phone: 513-558-2352 -- Fax: x-1169 -- Email: Jie.Yuan@UC.Edu -- P.O. Box 670575, 231 Bethesda Ave., Cincinnati, OH 45267-0575 -- ---------------------------------------------------------------------- From: Matthew.Harbowy@tjlus.sprint.com We are very pleased with the results of the Tektronix Phaser II series printers, however, the cost per page is a little steep. matt thomas j lipton ---------------------------------------------------------------------- From: "Anita Zvaigzne" I am not an expert, but I have been looking into color printers also. One of my computer science & engineering friends recommended that I look into purchasing a bubble jet color printer; he felt that the resolution was far better with the bubble jet printers than the other color printers on the market. ---------------------------------------------------------------------- From: "Dimitris Agrafiotis" The Tektronix Phaser III color postscript printer produces images of astonishing quality. Prints are expensive, but you can understand why when you see them. It does not print on plain paper from what I remember. Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com 3-Dimensional Pharmaceuticals, Inc. | tel: (610) 458-6045 665 Stockton Drive, Suite 104 | fax: (610) 458-8249 Exton, PA 19341 ---------------------------------------------------------------------- From: SATYAM@vms.cis.pitt.edu We have been using Phaser220i from Tek... for sometime now.. Its gives really good print out..compared to various other color printers we have used in past.. To hook up thru SGI's you would require Software -Impressario and the driver for the printer...for a good quality printout.. ---------------------------------------------------------------------- From: Karl.F.Moschner@urlus.sprint.com We currently use a 4 year old Tektronic Phaser III plain paper printer which also supports large format, 11x17, printouts which we find particularly handy for "posters". It also has a low per-print cost and is reasonably fast. The matte finish of the porintout is also appealing but give transparancies a washed-out or somewhat muted and muddy apearance, e.g., yellow looks like mustard. You can minimize this shortcoming by judiciously selecting your colors or use the optional Tektronix laminator which costs about $1000 and gives very nice glassy colors but adds about $0.75 to each overhead. I have no experience with the latest crop of printers but common puiblications such as Byte, PC Magazine and Mac User carry annual reviews and ratings. You can probably, but not positively, use just about any color PostScript printer. But be sure you can return it if it can't be used with your workstation. Dye sublimation printers probably still give better results but the new crop of 600x600 color printers are close in performance and often faster. Networked printers on SGI systems will probably require Impressario for which, I beieve, there's an extra charge. You may be able to use print driver supplied with Impressario, such as generic PostScript which doesn't support color, or you may have to get an Impressario compatible print driver from the printer supplier. Unlike PC's and Macs, suppliers may charge quite a bit extra, as much as $1000, for a UNIX print driver and Tektronix does. We got burned 2 years ago when we updated the SGI O/S since the printer software under Irix 4.x no longer worked under Irix 5.x, so we had to get both Impressario and the new Tektronix printer software! Overall, you're best bet is to work with a supplier who has experience with your system and configuration. They should be able to provide examples of printed output and transparencies which you can compare for final selection. You may also be able to provide them with your won image, such as an SGI Showcase file or snapshot, which they should print out. Lastly, the size of the files sent to the printer makes a serial printer connection impractical. So make sure you get a printer which supports a parallel connection or which can be set up as network addressable, which is a bit more complicated. Comments are those of the author and not Unilever Research U. S. | | Karl F. Moschner, Ph. D. | | Unilever Research U. S. e-mail: Karl.F.Moschner@urlus.sprint.com | 45 River Road Phone: (201) 943-7100 x2629 | Edgewater, NJ 07020 FAX: (201) 943-5653 | ---------------------------------------------------------------------- From: shawn feaster We have an SG workstation that is connected to an HP1200C color printer outfitted with 12 MB onboard RAM. The output is good on plain bond paper, but the quality is dramatically increased with HP's clay/high quality paper. The cost per print on clay paper is ~$1.50 per page. You can also print onto HP's transparency media. The cost of the printer 4 years ago was ~$1500.00 (which included an academic discount). Now, I know that you can get the printer (without the additional RAM) for ~$800.00 at your local electronics discount shop. If you want better quality than an inkjet can produce, then you should look into dye sublimation printers (prices start ~$8000.00). The cost per page will run you between $4 and $5. If you interested you should contact Tektronixs. Shawn Feaster Image Analysis Facility Molecular Modeling Consultant University of Iowa feaster@tessa.iaf.uiowa.edu ---------------------------------------------------------------------- From: Pettersson Ingrid We have two differetn color printers. The first one we bought was a Textronix Phaser III. This one prints on ordinary paper and overhead. But you have to laminate the overheads before you use them. We are not completely happy with this printer. You can see trace from the printer head and the printer also need some maintanance. The other printer we have is Kodak ColorEase PS Printer. This printer needs special papers and overhead films. But, the result from this printer is very nice. And so far it has not needed much maintanance. Ingrid Pettersson Dep. of Medicinal Chemistry Astra Draco AB Sweden ---------------------------------------------------------------------- From: "Dr. Heinz Poehlmann" we have made good experiences with Kodak's Color Ease colour printer. It prints on A4 paper and transparancies, with very high (almost photorealistic) quality, but is fairly expensive. Also the prints are not cheap. But it's reliable and works fine, even with huge postscript files. It is connected to a SGI Indigo and can be used with the lp (SYS V) and lpr (BSD) printer commands, also from remote machines. Dr. Heinz W. Poehlmann Regionales Rechenzentrum | Manager Applications Department der Universitaet Stuttgart | Computational Chemistry Support (University Computer Center) | phone: (49)-711-685-5992 Allmandring 30 | fax: (49)-711-6787626 D-70550 Stuttgart | e-mail: poehlmann@rus.uni-stuttgart.de Germany | ====================================================================== ------------------------------------------------------------------------ Marc C. Nicklaus Lab. of Medicinal Chemistry e-mail: mn1@helix.nih.gov National Cancer Institute, NIH Phone: (301) 402-3111 Bldg 37, Rm 5B29 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 ------------------------------------------------------------------------ From owner-chemistry@ccl.net Thu Jul 6 12:06:49 1995 Received: from sangam.ncst.ernet.in for mrigank@imtech.ernet.in by www.ccl.net (8.6.10/930601.1506) id LAA04619; Thu, 6 Jul 1995 11:53:42 -0400 Received: (from uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id VAA15838 for chemistry@ccl.net; Thu, 6 Jul 1995 21:00:10 +0530 Received: from imtech.UUCP by doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA09958; Thu, 6 Jul 95 20:57:10+050 Message-Id: <9507061557.AA09958@doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Tue, 4 Jul 95 09:06:35 +0530 Date: Tue, 4 Jul 95 09:06:35 +0530 From: Mrigank To: chemistry@ccl.net Subject: RE: CCL:corticosteron and hydrocortisone X-Vms-Mail-To: UUCP%"itsigeln@chem.UCSD.EDU" ==>I try to find the structures of corticosteron and hydrocortisone (cortisol). ==>Most databases available to me did not have them. Can you give some ideas ==>where these structures could be find? ==>------------------------------------------------ ==>IGOR TSIGELNY Ph.D. ==>itsigeln@ucsd.edu There is an Atals of Steroid Structure by W.L. Duax et al., I do not rembemer the publisher., It contains everything including chemical strutcure, crystallographic coordinates etc. Hope this helps. Mrigank ---- /Mrigank \/ Phone +91 172 690557 \ \Institute of Microbial Technology /\ Email: mrigank@imtech.ernet.in / /Sector 39A, \/ FAX: +91 172 690585 \ \Chandigarh 160 014 India. /\ / \//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\// -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran From owner-chemistry@ccl.net Thu Jul 6 13:06:46 1995 Received: from rzdspc1.informatik.uni-hamburg.de for brock@chemie.uni-hamburg.de by www.ccl.net (8.6.10/930601.1506) id NAA07026; Thu, 6 Jul 1995 13:05:40 -0400 Received: from ocserv.chemie.uni-hamburg.de (ocserv.chemie.uni-hamburg.de [134.100.204.10]) by rzdspc1.informatik.uni-hamburg.de (8.6.12/8.6.12) with SMTP id SAA04661 for ; Thu, 6 Jul 1995 18:51:59 +0200 Received: by ocserv.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA24887; Thu, 6 Jul 1995 18:27:15 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9507061627.AA24887@ocserv.chemie.uni-hamburg.de> Subject: CASSCF in G92 To: chemistry@ccl.net Date: Thu, 6 Jul 1995 18:27:14 +0200 (DFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 472 Dear netters, I tried to get result from CASSCF within G92 with as much as 7 electrons and/or 7 cas-orbitals, but failure by 'orbital rotation by more than 45 degree - possibly wrong orbitals' although the chosen PI-space looked pretty well. (single point worked but no optimisation) At this point of calculation sometimes high coefficients of PT correction are given. Any suggestions from anyone who worked with CAS ? Answer will be summarized to net. Mathias Brock From owner-chemistry@ccl.net Thu Jul 6 13:06:49 1995 Received: from hobbes.gh.wits.ac.za for craig@hobbes.gh.wits.ac.za by www.ccl.net (8.6.10/930601.1506) id MAA06636; Thu, 6 Jul 1995 12:57:07 -0400 Received: (from craig@localhost) by hobbes.gh.wits.ac.za (8.6.11/8.6.9) id SAA02970; Thu, 6 Jul 1995 18:52:22 +0200 Date: Thu, 6 Jul 1995 18:52:21 +0200 (GMT+0200) From: Craig Taverner To: "Hr Dr. S. Shapiro" cc: chemistry@ccl.net Subject: Re: CCL:BABEL for Linux In-Reply-To: <51802.toukie@zui.unizh.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 6 Jul 1995, Hr Dr. S. Shapiro wrote: > Dear Colleagues; > > Does anyone know if the format conversion programme BABEL has been com- > piled for execution under Linux? If so, kindly send details. Yes it has. I've been using it successfully for a while. Here's an extract from the README.BABEL: -------------------------------------------------------------------------- BABEL is a program designed to interconvert a number of file formats currently used in molecular moldeling. The program is available for Unix (AIX, Ultrix, Sun-OS, Convex, SGI, Cray, Linux), MS-DOS, and on Macs running at least System 7.0. ...etc... stuff cut out ... INSTALLATION OVERVIEW Babel is avialiable via annonymous ftp from joplin.biosci.arizona.edu in pub/Babel UNIX The Unix version is in the file babel-1.04.tar.Z 1. uncompress babel-1.04.tar.Z 2. tar -xvf babel-1.04.tar 3. follow the instructions in README.1ST ------------------------------------------------------------------ Cheers, Craig "If God had meant us to be naked, we would have been born that way." Craig Taverner Structural Chemistry, University of the Witwatersrand, South Africa From owner-chemistry@ccl.net Thu Jul 6 13:36:54 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/930601.1506) id NAA07486; Thu, 6 Jul 1995 13:28:28 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 6 Jul 1995 18:25:58 +0100 Date: Thu, 6 Jul 1995 18:27:06 +0100 (BST) From: A J Turner To: chemistry@ccl.net Subject: X11 over a modem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi there! Thank-you for your enthusiastic responces to my request for help. I feal that I have not explained my self we enough - from some of the responces. I have already used X11 over Ethernet, using PC-nfs. Also, once it runs over ethernet, packets can be diverted through verious routers so that X11 can be run over the internet. My idea is to run X11 via a modem, over the internet. Thus, I require a way of getting my X11 software to communicate with a TCP/IP socket coming from SLIP/PPP on a modem. At present, my software is Trumpet Winsock - to give the windows socket - and ExceedW to give the X11 libuary routines and window manager required to use X11. I do not, however, have the faintest idea how to get ExceedW to use a transport which will talk to my Windows socket - or even if such a thing is possible. From some of the responces, clearly modem use of X11 is possible with Linuxs and with Trumpet Winsoc, but using other X11 libuaries than ExceedW. Thus, I feel that we are getting close!! Should a solution to this problem be found, I shall be putting the results on the WEBB. Thank-you for all your help - please don't stop. Kind regards to you all Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From owner-chemistry@ccl.net Thu Jul 6 13:46:46 1995 Received: from hobbes.gh.wits.ac.za for craig@hobbes.gh.wits.ac.za by www.ccl.net (8.6.10/930601.1506) id NAA07329; Thu, 6 Jul 1995 13:22:14 -0400 Received: (from craig@localhost) by hobbes.gh.wits.ac.za (8.6.11/8.6.9) id TAA03004; Thu, 6 Jul 1995 19:18:00 +0200 Date: Thu, 6 Jul 1995 19:17:59 +0200 (GMT+0200) From: Craig Taverner To: "M. Nicklaus" cc: CHEMISTRY@ccl.net Subject: Re: CCL:SUMMARY: Color Printers In-Reply-To: <9507061537.AA07640@helix.nih.gov> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 6 Jul 1995, M. Nicklaus wrote: > Dear CCL'ers, > > This is the summary of the responses I received to my question > on color printers I asked a few weeks ago. My question as well > as the answers have been slightly edited for the sake of brevity. > > I had hoped to receive experience reports on some of the newer > high-end printers such as the Apple Color LaserWriter 12/600 PS, > DEC Colorwriter 1000, Fargo Primera Pro, HP Color LaserJet, > QMS magicolor LX, Seiko Professional ColorPoint 2 PSF, the > Tektronix Phaser models 240, 340, 440, 480, 540, and others; but > presumably these are just too new to have been purchased by > many groups as of now. I hope I'm not too late to comment: We've just bought a tektronix 220e (must the same thing as the 240), but did quite a bit of looking around before buying and the impressions I got of some of the others were: - the non-postscript inkjets are producing some stunning quality stuff (epson stylus, hp850c, etc.) but are extremely slow, and require special drivers (a bit inconvenient under unix - linux in my case), not being postscript. - the dye sublimation printers give unbelievable quality output, but the price per print is exhorbitant, although some printers are not all that expensive to buy (Fargo Primera, NEC ???). The price per page put us off, as well as the need for specialized drivers for the cheaper printers. - thermal wax. The print quality is pretty good, and the price per page is not bad (compared to dye sub.) running at ~$1. Print speed for normal postscript jobs can be reasonable (tektronix 220e runs at up to 2 ppm), but some complex jobs can take much longer (I had one take over half an hour). Pretty reasonable all round. Price per page is not dependant on amount of colour or ink used, so it's best for pages with a lot of colour. - solid ink. Better quality than thermal wax, but equivalently more expensive. - colour lasers. The quality of the cheaper versions didn't seem any better that thermal wax, although the more expensive ones certainly were a lot better. We were put off by the price. So at the end of the day we got a tektronix thermal wax, and so far it's done things to both delight and disappoint us. The high res mode gives excellent print quality, and we've been able to print from both windows and unix through the network and parallel port. Cheers, Craig Craig Taverner Structural Chemistry, University of the Witwatersrand, South Africa From owner-chemistry@ccl.net Thu Jul 6 13:51:50 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/930601.1506) id NAA07747; Thu, 6 Jul 1995 13:40:01 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 6 Jul 1995 18:36:26 +0100 Date: Thu, 6 Jul 1995 18:37:32 +0100 (BST) From: A J Turner To: chemistry@ccl.net Subject: TCL/TK Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I have just been using TCL to do some chemistry workand this has set me thinking about the subject. The rate at which fairly powerfull routines can be built up, coupled with the cross platform nature of TCL, make TCL or TCL like languages the thing of the future. For a lot of the work we all do, the limiting factor is not the time it takes the computer to do calcualtions, but the time it takes to get software to run, or generate input decks for existing software. TCL/TK is excellent at helping in these areas. From this I would conclude that:- Use of TCL/TK must become more widly accepted, and the creatation of a central server is a good idea. However, TCL/TK will get a badd name if people start saying it can do things that it cannot - IE perform quickly or replace C/FORTRAN programing. Well, I though I better do something other than just ask questions!! Love and cuddles to all Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From owner-chemistry@ccl.net Thu Jul 6 14:51:48 1995 Received: from hp817s.rz.uni-duesseldorf.de for kreidler@hp817s.rz.uni-duesseldorf.de by www.ccl.net (8.6.10/930601.1506) id OAA09273; Thu, 6 Jul 1995 14:40:31 -0400 Message-Id: <199507061840.OAA09273@www.ccl.net> Received: by hp817s.rz.uni-duesseldorf.de (1.37.109.15/16.2) id AA094185975; Thu, 6 Jul 1995 20:39:35 +0200 From: Kay Kreidler Subject: distribution of rotameric species To: chemistry@ccl.net (Theochem Liste) Date: Thu, 6 Jul 95 20:39:34 MESZ Mailer: Elm [revision: 70.85.2.1] Dear netters! Almost one and a half year ago I asked a question concerning the rotational barrier of molecules. For better reference and comprehension, I will repeat my original question: ---------------------------------------------------------------------- I have a question about the thermal energy, concerning rotational barriers. How can you calculate this energy in dependence of the absolute temperature? Some people told me it must be E = 3/2 * RT for a non-linear molecule, but this doesn't fit to experimental data (Ethane has a rotational barrier of approx. 3 kcal/mol and 3/2 * RT would be only 0.89 kcal/mol for T=298K). Any suggestions? ---------------------------------------------------------------------- I received a number of interesting answers and posted them to this mailing list. Although I still was not very happy with the result of this, because it did not make things clear. Today I found something in a textbook about physical chemistry (W.J. Moore and D. Hummel, "Physikalische Chemie", Walter de Gruyter Berlin, New York, 1983). They wrote, that in some molecules like ethene or ethane, internal degrees of freedom cannot be divided in vibrations and rotations. In the case of ethane, a degree of freedom for the vibrations gets lost, therefor you have an additional one for the internal rotation around the C-C single bond. When the barrier of rotation exceeds RT (= approx. 2.5 kJ/mol = 0.59 kcal/mol) it must be treated as a hindered rotation. For this case there is no easy formula available for the "Zustandssumme" (sum of states in English ?). You can calculate the amount of the rotational barrier from U = 0.5 * U(max) * (1 - cos(gamma*phi)) with phi being the rotational angle, gamma a structural factor depending on the symmetry ("Zaehligkeit") of the rotational axis. U(max) has to be calculated with quantum mechanical methods for each case or sometimes can be obtained by microwave spectroscopy, where the rotational transitions are split due to this internal rotation. For further investigations the authors recommend two historical papers: E.B. Wilson, Science 162 (1968) p.59 and R.M. Pitzer, J. Chem. Phys. 39 (1963) p.1995 My problem is, that now I know that there is no easy way of calculating this barrier of rotation but once one has done it (with quantum mechanical calculations) one still has no knowledge, if the rotation can proceed in dependence of the temperature. Comments on my explanations are highly welcomed. When I find more about this topic, I will let you know. Sincerely Kay Kreidler ------------------------------------------------------ Kay Kreidler Institut fuer Anorganische Chemie und Strukturchemie I Heinrich-Heine-Universitaet Duesseldorf Universitaetsstr. 1 40225 Duesseldorf - Deutschland e-mail: kreidler@uni-duesseldorf.de ------------------------------------------------------ From owner-chemistry@ccl.net Thu Jul 6 15:21:48 1995 Received: from goodyear.com for eofstead@goodyear.com by www.ccl.net (8.6.10/930601.1506) id PAA09965; Thu, 6 Jul 1995 15:14:36 -0400 Received: from rdsrv2 (rdsrv2.goodyear.com) by goodyear.com (4.1/SMI-4.1) id AA03780; Thu, 6 Jul 95 15:14:36 EDT Received: from [163.243.12.103] (rds991) by rdsrv2 (4.1/SMI-4.1) id AA26063; Thu, 6 Jul 95 15:14:33 EDT Message-Id: <9507061914.AA26063@rdsrv2> X-Sender: t410b16@rdsrv2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 6 Jul 1995 15:14:13 -0500 To: chemistry@ccl.net From: eofstead@goodyear.com (Eilert Ofstead) Subject: verification of agostic interactions Cc: eofstead@goodyear.com Dear CCL netters, Are there criteria which define/verify the presence of an agostic H---metal interaction? I am mainly interested in organometallics where the H is not on C-alpha. Any pointers to references would be appreciated, as well as your comments. Will summarize if enough comments. thanks in advance, Eilert Ofstead - --------------------------------------------------------------------- Eilert Ofstead, Sr R&D Assoc Research Division e-mail: eofstead@goodyear.com The Goodyear Tire & Rubber Co voice: 216-796-3983 142 Goodyear Blvd fax: 216-796-3304 Akron, OH 44305 USA _____________________________________________________________________ From owner-chemistry@ccl.net Thu Jul 6 15:31:25 1995 Received: from condor.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id PAA10025; Thu, 6 Jul 1995 15:17:28 -0400 Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by condor.CC.UMontreal.CA with ESMTP id OAA15847 (8.6.11/IDA-1.6); Thu, 6 Jul 1995 14:48:50 -0400 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id OAA20678; Thu, 6 Jul 1995 14:48:48 -0400 Received: by cyclone.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id OAA15235; Thu, 6 Jul 1995 14:48:47 -0400 Date: Thu, 6 Jul 1995 14:48:47 -0400 From: hinsenk@ERE.UMontreal.CA (Hinsen Konrad) Message-Id: <199507061848.OAA15235@cyclone.ERE.UMontreal.CA> To: chpajt@bath.ac.uk CC: chemistry@ccl.net In-reply-to: (message from A J Turner on Thu, 6 Jul 1995 18:37:32 +0100 (BST)) Subject: Re: CCL:TCL/TK The rate at which fairly powerfull routines can be built up, coupled with the cross platform nature of TCL, make TCL or TCL like languages the thing of the future. Similar languages have been available for decades. They have just been ignored or not taken seriously. For a lot of the work we all do, the limiting factor is not the time it takes the computer to do calcualtions, but the time it takes to get software to run, or generate input decks for existing software. Very true. And yet many people are so obsessed with "efficiency" (being defined by CPU time only) that they use Fortran or C for one-time jobs that run for a few seconds. From this I would conclude that:- Use of TCL/TK must become more widly accepted, and the creatation of a central server is a good idea. My conclusion is a bit different. I don't want to deny the good points of Tcl/Tk, as a scripting language with good GUI support, but for many tasks other languages are more suitable. For scientists especially, I recommend the following ones: APL J Mathematica Matlab J version 1 is free, and there is a free Matlab-Clone called Octave. So it costs nothing to have a look at these. Personally I have been using APL for many years until I had to give it up because I had no implementation I could use; APL implementations can be quite expensive for workstations. I miss it a lot, especially when I have to waste hours on a trivial job that would be a one-liner in APL. Now I am using Matlab because I happen to have it, but it is nowhere nearly as flexible as APL, although it is more suitable for such things as signal processing. J is similar to APL in many respects, but uses plain ASCII characters, which makes it easier to implement on a variety of machines. Its documentation unfortunately is more of a puzzle than a reference, at least the last time I looked at it. Scripting and rapid-prototyping for more general applications are the Unix shells (sh, csh) Perl Python Tcl and many less widespread ones. The shells are on every Unix box, and Perl, Python and Tcl are free. My personal favourite is Python, but many people prefer Perl. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. A | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Jul 6 15:36:52 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/930601.1506) id PAA10723; Thu, 6 Jul 1995 15:34:23 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 6 Jul 1995 20:32:54 +0100 Date: Thu, 6 Jul 1995 20:34:03 +0100 (BST) From: A J Turner To: Hinsen Konrad cc: chemistry@ccl.net Subject: Re: CCL:TCL/TK In-Reply-To: <199507061848.OAA15235@cyclone.ERE.UMontreal.CA> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I would agree that there are,and have been may other quick and easy programing langusges. I am not familiar with most of those which you have mentioned - more shame on me. There is, I understand, one majour difference between TCL (and therefore TK) and Perl. This difference being extensibility. I have written several C routines ( for rotations verctor manipulations etc) that I now use regularly withing my TCL implementation. Further, there are being develope chemistry orientated versions of TCL using its powerfull extsibility. The ability to write new routines for TCL makes it posible to see it as an extention to C or object orientated C based programing languages, rather than a language all by its self. Seen in this light, it is posibly a different beast to other scripting languages and should be treated accordingly. Mind you lets not take the thing too seriuosly, more than likely, it will all be out of date in 5 years time!!!!! Best to all Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From owner-chemistry@ccl.net Thu Jul 6 15:45:34 1995 Received: from ppco.com for epw@ppco.com by www.ccl.net (8.6.10/930601.1506) id PAA10557; Thu, 6 Jul 1995 15:28:22 -0400 Received: from epwpc.ppco.com by ppco.com (/ ppco.1.0) id AA16386; Thu, 6 Jul 1995 14:27:41 -0500 Message-Id: <9507061927.AA16386@ppco.com> X-Sender: epw@charon.ppco.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 06 Jul 1995 14:32:27 +0100 To: A J Turner , chemistry@ccl.net From: epw@ppco.com (Dr. Eric P. Wallis) Subject: Re: CCL:X11 over a modem I run X11 (using ExceedW) using Trumpet Winsock from home over a modem and it works very well (although, on big graphics files, it get a little slow). All I do is start the winsock and dial into my SLIP connection. Once the slip connection is running, I start ExceedW and it runs fine. I set up my ExceedW session and required that either the RSH (or REXEC) be the preferred communication pipeline (I can't remember since I am at the office). Also, you have to set the display variable to your pc at the modem. This can be done by setting the display to the SLIP IP address. If you need furthur help, let me know (my email address is listed below). Eric >Hi there! > >Thank-you for your enthusiastic responces to my request for help. I feal >that I have not explained my self we enough - from some of the responces. > >I have already used X11 over Ethernet, using PC-nfs. Also, once it runs >over ethernet, packets can be diverted through verious routers so that >X11 can be run over the internet. > >My idea is to run X11 via a modem, over the internet. Thus, I require a >way of getting my X11 software to communicate with a TCP/IP socket >coming from SLIP/PPP on a modem. > >At present, my software is Trumpet Winsock - to give the windows socket - >and ExceedW to give the X11 libuary routines and window manager required >to use X11. > >I do not, however, have the faintest idea how to get ExceedW to use a >transport which will talk to my Windows socket - or even if such a thing >is possible. > >>From some of the responces, clearly modem use of X11 is possible with >Linuxs and with Trumpet Winsoc, but using other X11 libuaries than ExceedW. >Thus, I feel that we are getting close!! > >Should a solution to this problem be found, I shall be putting the >results on the WEBB. > >Thank-you for all your help - please don't stop. > >Kind regards to you all > >Alex > > >+--------------------------------------------------+ >|Alternate E-mail A.J.Turner@Bath.ac.uk | >|www home @ http://www.bath.ac.uk/~chpajt/home.html| >+--------------------------------------------------+ > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: owner-chemistry@ccl.net >-- Original Sender From: Address: chpajt@bath.ac.uk >CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator >MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 >Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search >http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV > > > *************************************************************** * Eric P. Wallis, Ph.D * * Computational Chemistry * * Phillips Petroleum Company Office (918)-661-7956 * * 331A PL PRC FAX: (918) 662-1097 * * Bartlesville, OK 74004 email: epw@ppco.com * *************************************************************** From owner-chemistry@ccl.net Thu Jul 6 15:51:50 1995 Received: from condor.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id PAA11220; Thu, 6 Jul 1995 15:51:36 -0400 Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by condor.CC.UMontreal.CA with ESMTP id PAA17533 (8.6.11/IDA-1.6); Thu, 6 Jul 1995 15:50:52 -0400 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id PAA05625; Thu, 6 Jul 1995 15:50:50 -0400 Received: by cyclone.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id PAA16187; Thu, 6 Jul 1995 15:50:48 -0400 Date: Thu, 6 Jul 1995 15:50:48 -0400 From: hinsenk@ERE.UMontreal.CA (Hinsen Konrad) Message-Id: <199507061950.PAA16187@cyclone.ERE.UMontreal.CA> To: chpajt@bath.ac.uk CC: chemistry@ccl.net In-reply-to: (message from A J Turner on Thu, 6 Jul 1995 20:34:03 +0100 (BST)) Subject: Re: CCL:TCL/TK There is, I understand, one majour difference between TCL (and therefore TK) and Perl. This difference being extensibility. I have written several C routines ( for rotations verctor manipulations etc) that I now use regularly withing my TCL implementation. Further, there are being develope chemistry orientated versions of TCL using its powerfull extsibility. That is not such a fundamental difference. Extensibility (with low-level code) is not a feature of a language, but of an implementation. You can extend all languages whose interpreters/compilers you get as source code. Much more interesting are languages that are extensible by design, without requiring access to the interpreter/compiler. In a sense, functions and subroutines are a kind of extensions, but most classical languages don't allow you to define new operators or new data types with associated operations. That is one of the chief advantages of object-oriented languages, and it should not be underestimated. And that is exactly why I like Python: it is an object-oriented scripting language. Another incredibly powerful language is Smalltalk, but it is less interesting for scientific use. Mind you lets not take the thing too seriuosly, more than likely, it will all be out of date in 5 years time!!!!! Probably. Nevertheless, they will still be used. Fortran has been out of date for decades and is still the most widely used language in science! ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. A | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Jul 6 16:06:59 1995 Received: from mail.eecs.uic.edu for tj@eecs.uic.edu by www.ccl.net (8.6.10/930601.1506) id PAA11408; Thu, 6 Jul 1995 15:59:02 -0400 Received: from bert.eecs.uic.edu (bert.eecs.uic.edu [128.248.166.23]) by mail.eecs.uic.edu (8.6.11/8.6.10) with ESMTP id PAA18945 for ; Thu, 6 Jul 1995 15:00:12 -0500 From: tj ODonnell Received: (tj@localhost) by bert.eecs.uic.edu (8.6.10/8.6.10) id PAA02993 for chemistry@ccl.net; Thu, 6 Jul 1995 15:00:11 -0500 Message-Id: <199507062000.PAA02993@bert.eecs.uic.edu> Subject: TCL/TK To: chemistry@ccl.net (CCL) Date: Thu, 6 Jul 1995 15:00:10 -0500 (CDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1175 Didn't someone (Dimitris Agrafiotis) offer to collect TCL/TK programs? I agree that TCL/TK is very powerful, in spite of its slow speed. I am willing to collect TCL/TK programs for chemistry and maintain an index of programs I have collected. I could make the index and the programs available through CCL. I have NOT discussed this with the authorities at CCL. I am just offering. What do you all think? Who else likes and uses TCL/TK? TJ O'Donnell tj@eecs.uic.edu http://www.eecs.uic.edu > For a lot of the work we all do, the limiting factor is not > the time it takes the computer to do calcualtions, but the time it takes > to get software to run, or generate input decks for existing software. > TCL/TK is excellent at helping in these areas. > > >From this I would conclude that:- Use of TCL/TK must become more widly > accepted, and the creatation of a central server is a good idea. > However, TCL/TK will get a badd name if people start saying it can do > things that it cannot - IE perform quickly or replace C/FORTRAN programing. > > > Well, I though I better do something other than just ask questions!! > > Love and cuddles to all > > Alex > From owner-chemistry@ccl.net Thu Jul 6 16:36:51 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/930601.1506) id QAA12101; Thu, 6 Jul 1995 16:30:08 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 6 Jul 1995 20:35:24 +0100 Date: Thu, 6 Jul 1995 20:36:31 +0100 (BST) From: A J Turner To: "Dr. Eric P. Wallis" cc: chemistry@ccl.net Subject: Re: CCL:X11 over a modem In-Reply-To: <9507061927.AA16386@ppco.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Thanks for your help. I will start on that, probably at the weekend, and let you know how I get on. All the best Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From owner-chemistry@ccl.net Thu Jul 6 16:51:48 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/930601.1506) id QAA12366; Thu, 6 Jul 1995 16:41:22 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 6 Jul 1995 21:29:49 +0100 Date: Thu, 6 Jul 1995 21:30:58 +0100 (BST) From: A J Turner To: Hinsen Konrad cc: chemistry@ccl.net Subject: Re: CCL:TCL/TK In-Reply-To: <199507061950.PAA16187@cyclone.ERE.UMontreal.CA> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all netters! If one sends a message to a person on a list and circulates it to the list, this means the person gets it twice. This I have found to be quit disconcerting. It is almost as if someone is trying to ram a point home - which I am sure is not the intent. Good night!!! +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From owner-chemistry@ccl.net Thu Jul 6 20:06:56 1995 Received: from iat.holonet.net for OSMAN@mdli.com by www.ccl.net (8.6.10/930601.1506) id TAA17829; Thu, 6 Jul 1995 19:53:34 -0400 Received: from jubal.mdli.com by iat.holonet.net (OSMAN@mdli.com) id QAA26805; Thu, 6 Jul 1995 16:53:31 -0700 Received: from gimli.mdli.com by jubal.mdli.com (8.6.12/9393.1) id QAA17126; Thu, 6 Jul 1995 16:46:01 -0700 Received: from mdli.com by mdli.com (PMDF V4.3-10 #6626) id <01HSK2B35UPC8ZE6US@mdli.com>; Thu, 06 Jul 1995 16:54:04 -0800 (PST) Date: Thu, 06 Jul 1995 16:54:04 -0800 (PST) From: "Osman F. =?ISO-8859-1?Q?G=FCner?=" Subject: Free Academic license for ISIS/Draw (Mac) is now available on the Web To: chemistry@ccl.net Message-id: <01HSK2B364CI8ZE6US@mdli.com> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: OSMAN MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT SUBJECT: ISIS/Draw 1.2.1 for Macintosh is now available for downloading, for academic use and personal use at home. SENT: 06-JULY-1995 [This announcement is being sent to the following list servers: ISISFORUM-L CHMINF-L CCL and the sci.chem Newsgroup. Please excuse any duplicate copies you receive as a result.] On March 31, 1995, we announced the availability of a free license for ISIS/Draw 1.2w for Windows for academic use and personal use at home. This version of ISIS/Draw was offered in particular as a helper application for WWW browsers, and in support of the efforts toward a chemical MIME type. From the beginning, there have been inquiries about the Macintosh version. ISIS/Draw 1.2.1 for Macintosh is now available. This version (virtually identical to the version recently shipped to supported customers) can be used with Mosaic, Netscape, and other browsers to view *.mol, *.rxn, *.tgf and *.skc files. To obtain a copy for yourself, go to MDL's WWW homepage (http://www.mdli.com), and click on the GIF image announcing the availability of the Mac version. Follow the directions on the offer page, and you will end up with a "BinHex'ed" (4.0) copy of the self-extracting archive. Reconvert the file to the self-extracting archive and double-click on the resulting file to install ISIS/Draw 1.2.1 for Macintosh. Please note that we now have an ISIS/Draw tutorial available as an Adobe Acrobat file. This file can be used from Adobe's Acrobat (you can get a copy of Acrobat through our download page) on either Macintosh or Windows. Sincerely, -David Hughes -------------------------------------------------------------------------------- David Hughes Product Manager, Core Products ISIS Business Unit MDL Information Systems, Inc. phone: (510) 895-1313, x.1432 14600 Catalina Street fax: (510) 483-4738 San Leandro, CA 94577 email: davidh@mdli.com -------------------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Jul 6 21:21:51 1995 Received: from wugate.wustl.edu for states@rucola.wustl.edu by www.ccl.net (8.6.10/930601.1506) id VAA18698; Thu, 6 Jul 1995 21:16:22 -0400 Received: from rucola (rucola.wustl.edu [128.252.122.177]) by wugate.wustl.edu (8.6.12/8.6.11) with ESMTP id UAA24026; Thu, 6 Jul 1995 20:16:22 -0500 Received: by rucola (950215.SGI.8.6.10/930416.SGI) id UAA02506; Thu, 6 Jul 1995 20:14:59 -0500 From: states@rucola.WUStL.EDU (David J. States) Message-Id: <9507062015.ZM2504@rucola.wustl.edu> Date: Thu, 6 Jul 1995 20:14:58 -0500 In-Reply-To: hinsenk@ere.umontreal.ca (Hinsen Konrad) "CCL:TCL/TK" (Jul 6, 2:48pm) References: <199507061848.OAA15235@cyclone.ERE.UMontreal.CA> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: hinsenk@ere.umontreal.ca (Hinsen Konrad), chpajt@bath.ac.uk Subject: Re: CCL:TCL/TK Cc: chemistry@ccl.net Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Jul 6, 2:48pm, Hinsen Konrad wrote: > Subject: CCL:TCL/TK > > The rate at which fairly powerfull routines can be built up, coupled with > the cross platform nature of TCL, make TCL or TCL like languages the thing > of the future. > > Similar languages have been available for decades. They have just been > ignored or not taken seriously. Actually, Tcl/Tk is the first example of a language that: - is a well thought out programming language - supports GUI scripting - supports rapid prototyping - supports extensiblity well - is available for a range of scientifically interesting platforms - is free. Tcl without Tk does not really offer much over perl, or for that matter basic, but the ability to create a graphical application is new. Hypercard might be viewed as a precident, but at the time that Hypercard came out, Macs did not really have the power to support scientific computing. Smalltalk with graphical extensions is also a precursor, but most non-smalltalk programmers find the philosophy of smalltalk programming hard to deal with and the commercial implementations of smalltalk are pricey. Visual basic might be the closest alternative, and modern PCs are reasonable performers. David -- David J. States Institute for Biomedical Computing / Washington University in St. Louis