From fant@hungryjoe.plk.af.mil Mon Jul 12 15:07:59 1993 From: fant@hungryjoe.plk.af.mil (Andrew Fant) Message-Id: <9307130407.AA14578@hungryjoe.plk.af.mil> Subject: Re: Seeking information on date/time fns in IBM XLF... To: jle@world.std.com (Joe M Leonard) Date: Mon, 12 Jul 1993 22:07:59 -0700 (MDT) Joe Leonard writes: > > Is there a counterpart to the fgets() routine on the SGI which returns > a date/time stamp of the form 12 Jul 1993 16:25:42 or something like > that? First of all, what version of xlf are you using? If you are using a version shipped after 1 October, 1992, you ought to be able to use the fdate_ call. Use a declaration like: CHAR*26 DATEST CALL fdate_(datest) Be sure that your return string has a length .ge. 26 or you make make a mess of your memory, since this is a c function. If your compiler is more than 9 months old, I would call IBM and ask about an upgrade. I have had similar library problems with older versions of AIX languages. These calls should be in the Appendix B of your XLF reference manual. If you are having problems with your cdrom, I would call your local IBM rep. They still are shipping hard cover documentation, to the best of my knowledge, and you might be happier with real paper. Hope this helps, Andy Andrew D. Fant Computational Chemistry Systems Analyst TAI/UTS PLSC-Kirtland AFB fant@hungryjoe.plk.af.mil (505)266-1957 Humiston's Law: When you are surrounded by alligators, it is hard to remember your original intention was to drain the swamp. From tan@tci001.uibk.ac.at Tue Jul 13 11:06:33 1993 Date: Tue, 13 Jul 93 10:06:33 +0100 From: tan@tci001.uibk.ac.at (Thon That Minh Tan) Message-Id: <9307130906.AA06138@tci001> To: chemistry@ccl.net Subject: Carbon fiber Hello everybody, I would like to know where I can buy carbon fiber used for composite. Thank you very much tan@tci.uibk.ac.at From dirk@rulglj.LeidenUniv.nl Tue Jul 13 03:08:06 1993 Date: Tue, 13 Jul 93 10:08:06 -0700 From: dirk@rulglj.LeidenUniv.nl (Dirk Huckriede) Message-Id: <9307131708.AA20365@rulglj.LeidenUniv.nl> To: CHEMISTRY@ccl.net Subject: MEP's Hi All, I'm looking for references and/or programs on the comparison of Molecular Electrostatic Potentials. I winded up with MEP's from different programs and I want to compare them qualitatively as well as quantitatively. All suggestions are welcome. An overview of the results will be posted to the list. +-------------------------------+-----------------------------------+ | Dirk Huckriede | OH O | +-------------------------------+ | / \ | | | C --- C C --- Base | | Conformational Analysis Group | | | | | Gorlaeus Laboratories | C --- C | | Leiden University | | | | | | OH OH | +-------------------------------+-----------------------------------+ | P.O. Box 9502 Phone : +31 71 274505 | | 2300 RA Leiden Fax : +31 71 274488 | | The Netherlands E-mail : dirk@rulglj.leidenuniv.nl | +-------------------------------------------------------------------+ From CU090%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Tue Jul 13 14:28:17 1993 Date: Tue, 13 Jul 1993 14:28:17 +0000 (O) From: CU090%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Subject: FeH molecule. To: chemistry@ccl.net Message-Id: <01H0HWBF7GS20005NH@EGFRCUVX.BITNET> Dear Sir, I need to know about the conditions for the formation of the FeH molecule because I analyze its spectrum in the solar sunspots. Thank you in advance. Sicerely, Diaa Fawzy From vaisman@gibbs.oit.unc.edu Tue Jul 13 14:34:35 1993 Date: Tue, 13 Jul 1993 09:33:35 +0501 (EDT) From: Subject: Re: Seeking information on date/time fns in IBM XLF... To: Joe M Leonard Message-Id: There is utility procedure fdate_ that returns the date and time in a 26-character ASCII string. Format: CHARACTER*26 STR ... CALL fdate_(STR) There are also some related procedures, e.g. idate_, ctime_ etc. All this stuff is described in Appendix B of AIX XL Fortran Language Reference, Version 2.3 (September 1992). Best regards =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Iosif Vaisman Laboratory for Molecular Modeling School of Pharmacy University of North Carolina Chapel Hill, NC 27599-7360 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From AHOLDER@VAX1.UMKC.EDU Tue Jul 13 03:17:50 1993 Date: Tue, 13 Jul 1993 08:17:50 -0500 (CDT) From: Andy Holder Subject: Platforms To: CHEMISTRY@ccl.net Message-Id: <01H0HJ93000EBSIYTB@VAX1.UMKC.EDU> Netters, I have been following the recent discussion on computational platforms with some interest. A primary point I would like to make is that Silicon Graphics GL is NOT the graphics standard of the future in my opinion. I think that X-Windows/Motif has already staked a substantial to this title. The Motif window manager runs on virtually every machine known (Sun excepted) and there are a plethora of X-Windows server applications for all manner of PCs, Macs and dumb terminals. While perhaps not quite as slick as GL, the Motif/X combo in the hands of a competent programmer produces a portable and quite attractive interface. This is the reason our application runs on so many platforms. It also seems some of our competitors are busily rewriting their applications in X/Motif to take advantage of the portability and networking capabilities. The SGI does offer mature software and a very simple management system for those of us who don't want to become complete Unix weenies. However, I am convinced that chemists will buy the "best box" for compute intensive applications. At present, this is the Alpha from DEC. My opinion also goes that they will maintain their CPU lead for quite some time. Andy =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From jle@world.std.com Tue Jul 13 05:58:02 1993 Date: Tue, 13 Jul 1993 09:58:02 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199307131358.AA11943@world.std.com> To: chemistry@ccl.net Subject: Many thanks for the date code in C... Thanks to all that responded re: the XLF/Date problem that I had. The two answers seemed to be try fdate_ (note the underscore) and use C code that several folks provided. I'm going to try both! Joe Leonard jle@world.std.com From J_BROWN@uvmvax.uvm.edu Tue Jul 13 04:54:00 1993 Date: Tue, 13 Jul 1993 09:54 EST From: J_BROWN@uvmvax.uvm.edu Subject: answer to NMR software request provided To: chemistry@ccl.net Message-Id: <01H0HN0JZMDC00156A@uvmvax.uvm.edu> John Upham writes: > Dear All, I'd like to simulate the 13C and 1H > spectra for some TM complexes. Does anyone have any > code (free or otherwise) to do this please ? I would like to point out our groups newset version of DNMR DNMR6, QCPE, Vol. 13, No. 2, May, 1993, pgs. 21-22 The software can simulate NMR spectra that are subject to chemical exchange, up to a five spin system. There are several advantages of this version as compaired to earlier version of DNMR. 1. An extensive new manual with 8 examples (examples on disk). 2. All options work exactly as specified in the manual. 3. Graphics are included with the package !!! (pg. 22) The software works on VMS VAX and gererates a graphics file. The graphics file is downloaded to a networked PC with a KERMIT platform (KERMIT macros provided). The PC graphics/plotting software is menu driven so plotting is "straight forward". Plotting requires an HP 7550A or comptaible plotter. From BANTINGL@CSOVAX.PORTSMOUTH.AC.UK Tue Jul 13 16:10:00 1993 Message-Id: <199307131513.AA21401@oscsunb.ccl.net> Date: Tue, 13 Jul 93 16:10 GMT From: BANTINGL@csovax.portsmouth.ac.uk To: CHEMISTRY Subject: Deconvolution software. Dear Netters, I have been asked by a colleague to locate some deconvolution software for absorption spectroscopy IR in particular but u/v vis if not. Can any one point me to an ftp site or help ?? Is any of the QCPE software available by ftp if so how do I go about grabbing the files ?? Thanks in advance, Banting L From jjp1@tams.chem.buffalo.edu Tue Jul 13 07:17:11 1993 Date: Tue, 13 Jul 93 11:17:11 EDT From: jjp1@tams.chem.buffalo.edu (Joe Pavelites) Message-Id: <9307131517.AA06856@tams.chem.buffalo.edu> To: CHEMISTRY@ccl.net Subject: request for f77 routine:zmat->cart. coords Dear Netters: Could anyone give a good reference for, or even post, a fortran 77 or fortran 90 routine for converting a z-matrix to cartesian coordinates? It would be a big timesaver for me. Thank you. Joe Pavelites at SUNYAB CHEM (aka jjp1@tams.chem.buffalo.edu) From WERPETIN@XASW.ecs.umass.edu Tue Jul 13 06:14:13 1993 Date: Tue, 13 Jul 1993 11:14:13 -0500 From: Katrina Werpetinski Subject: Analytically fitting Xa exchange To: chemistry@ccl.net Message-Id: <01H0HPSUUTG2EO5LII@UMAECS> In the following articles, the authors discuss the possibility of analytically fitting the Xalpha exchange potential. A few of the details and some results for H2 are given. Does anyone know of other groups who have investigated this and with what success? Katrina Werpetinski werpetin@ecs.umass.edu Dunlap, B.I. and Rosch, N., J. Chim. Phys., 86, 671-688 (1989) Dunlap, Brett I., J. Phys. Chem., 90, 5524-5529 (1986) Dunlap, B.I. and Rosch, N., Adv. in Q. Chem, 21, 317-339 (1990) From feng@lisboa.ks.uiuc.edu Tue Jul 13 06:45:38 1993 From: Zhou Feng Message-Id: <9307131645.AA09690@lisboa.ks.uiuc.edu> Date: Tue, 13 Jul 93 11:45:38 -0500 To: chemistry@ccl.net Subject: IBM versus SGI Our group is looking for a new workstation cluster, such as the IBM SP1 (distributed memory) and the new SGI multiprocessor machine with shared memory. What we really care about, is the final computation speed, and the easiness to program. There has been quite some discussion on workstations, I wonder is there any whimps out there who can give us some suggestion. We have some experience with the SGI crymson and onyx, but we haven't tried anything on the IBM. Is the IBM R6000 faster? Since we don't care so much about the graphics, does the IBM have any advantage over SGI? I think the workstation cluster will be quite an important computation platform in the future. --- feng +-------------------------------------------------------------------- |Theoretical Biophysics feng@lisboa.ks.uiuc.edu |University of Illinois Tel: (217)-244-1612 |3121 Beckman Institute Fax: (217)-244-6078 |405 N Mathews, Urbana, IL61801 NeXTmail Ok +-------------------------------------------------------------------- From JKONG@ac.dal.ca Tue Jul 13 13:14:04 1993 Date: Tue, 13 Jul 1993 16:14:04 -0300 From: JKONG@ac.dal.ca Subject: modem To: chemistry@ccl.net Message-Id: <01H0I0A8T16Q004Y6K@AC.DAL.CA> Dear netters, I sent an inquiry about modem a few days ago and got a bunch of friendly replies. I just summarize them here and thank these people. Thanks, Kevin, I found the review on Byte Vol.18(No.8), July, p.172. It seems to me that the best buy is a V.32bis 14.4k fax one with between $200 and $300. My choice? I got a second hand, two years old supra 2400 internal modem with $40(canadian). I use it mainly as a terminal to check jobs and e-mails at home. I found 2400 baud serves that purpose. Actually it is not as slow as I thought. Gook luck. Jing Kong Department of Chemistry Dalhousie, Nova Scotia ***** **** Return-path: I always recommend you get the cheapest modem you find, at the fastest speed the computer you are dialing into will accept. My 8 year old traveling $99 modem is still doing wonderfully. Michelle M. Francl Associate Professor of Chemistry **** Return-path: There have been several reviews along these lines in the various PC magazines recently. Check out current copies of Byte, Computer Shopper and PC Sources. If you have access to Compuserve or Ziffnet, you can do a search on Ziffnet for the most recent review article. I would just search for modem reviews. It'll cost you $2.50, but that is about the same as buying the whole magazine and saves the time. I read one of these reviews recently and it addressed your question exactly. The problem is that I don't remember which of these magazines it was in. Finally, for most of what you want, your standard modems will work fine. There is little reason to purchase the best unless you are doing transfer intensive work where it is imperative that the modem be able to maintain the line through intense line noise (some of them are fairly amazing in this) and give every last byte of throughput. I recently bought a Wang 14.4Kbaud Modem/Fax at Wal-Mart for $234. It has been quite adequate for loging into work and using Compuserve. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ || Kevin Moore North Carolina Supercomputing Center || || Scientific Support Analyst 3021 Cornwallis Rd. || || (919) 248-1179 Research Triangle Park, NC 27709 || ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ **** Return-path: I like SupraFAXModem V32bis (14400 bps Data/Fax) $350 w/software. I'm a heavy modem user and I like the speed. Check with the Administrator of the computer you are linking with about modem speeds and capabilities. Remember, it takes two... The Supra Modem displays 2-digit alpha-numeric messages, so a quick glance tells you about a connection. That's in addition to the standard LEDs. Also, the modem is ROM upgradable. Supra Corp releases enhancements. There are cheaper modems, but most MAC and PC magazines rate Supra among the best (You usually get what you pay for!). Buy a magazine and shop in the back pages. Don't rule out the smaller companies. They are cheaper and just as reliable. I hope this helps. ====================================================================== Dr. Roy D. Dennington, II BITNET: RDENNINGTON@UMKCVAX1 Department of Chemistry Internet: Spencer Chemistry, Room 502 rdennington@vax1.umkc.edu University of Missouri - Kansas City Phone: Kansas City, Missouri 64110 (816) 235-2287 ====================================================================== **** Return-path: Hi, >I would be very grateful if someone can tell me >the differences between models and the street prices I can get. I've used both internal and external modems. I like the internal modem (they plug into an extra expansion slot in your machine) because they do not take up extra desk space. In the computer stores that I tend to visit the internal models also appear to be cheaper. I expect you can find a 2400 baud internal modem for under $50.00. Features I would look for are Hayes compatability (this seems to be the standard and is very important in my mind), at least 2400 baud (thats the speed at which information is transmitted), and the price. Hayes compatability is probably the most important. I have found that I hook up to multipule other systems and that all of them support Hayes. There are modems with bauds of 300, 1200, 2400 and up. Many 2400 baud modems will also fallback to 300 and 1200. Personnaly I've never used the 300/1200 modes on my modem. 2400 is pretty standard. Faster is nicer but not every installation (computer cener) supports that kind of speed yet. Besides 2400 doesn't seem to hold me up. Finally is price. A modem is a modem is a modem. If it has the feature you want, buy it if the price is right. I've really seem the prices vary from store to store-shop around. Finally software, don't by the most expensive package around, you may not need all the wounderful feature it has. A good starting package, if you use windows 3.1 (possible 3.0), is the terminal utility. It has worked well for me although it does lack some more advanced features. I'd recommend doing some "telecommunicating" with a low price package or freeware, like kermit, see what features you need and then purchasing a better package if you so desire. Hope this help Chuck Charles Letner Department of Biochem. and Mol. Bio. Wright State University Dayton, OH 45435 e-mail: cletner@desire.wright.edu For those in the MAC/PC debate: It's not the machine, it's the user. **** Return-path: The good one is SupraFax modem by Supra - 14400 and fax 14400 V32 error checking, data compression. works fine available from Mac Warehouse for $305 Andrew From shenkin@still3.chem.columbia.edu Tue Jul 13 12:35:02 1993 Date: Tue, 13 Jul 93 16:35:02 -0400 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9307132035.AA16788@still3.chem.columbia.edu> To: Andy Holder , CHEMISTRY@ccl.net Subject: Re: Platforms > DR. ANDREW HOLDER writes: > I have been following the recent discussion on computational > platforms with some interest. A primary point I would like to > make is that Silicon Graphics GL is NOT the graphics standard of > the future in my opinion. I think that X-Windows/Motif has already > staked a substantial to this title. The Motif window manager > runs on virtually every machine known (Sun excepted) and there > are a plethora of X-Windows server applications for all manner > of PCs, Macs and dumb terminals.... I don't want to get into a windowing system-war or a hardware war or even a 3-D graphics war, but I think the above paragraph exhibits a certain amount of misunderstanding about what GL is and what X/Motif is. X/Motif is a windowing system, and GL is a 3-D graphics system. On SGI, the latter works (under IRIX 4.0.x) mainly in the context of the former; there can be a pure GL application, but many -- perhaps most -- applications (including the one I support) use IRIS GL for 3D graphics in the context of X/Motif for windowing and user interaction. In other words, the graphics hardware renders into a window defined using X/Motif. The forthcoming OpenGL interface cannot even be run alone -- it must be run in the context of some windowing system. The first releases will be for X/Motif, with an interface to Windows/NT to follow. Since the advant of IRIX 4.0 about a year ago, IRIX (SGI's UNIX) has relied on X/Motif exclusively for the user interface. Even before that, the user interface was based not on GL, but rather on another windowing system called NeWS. -P. ************************f*u*cn*rd*ths*u*cn*gt*a*gd*jb************************ Peter S. Shenkin, Box 768 Havemeyer Hall, Dept. of Chemistry, Columbia Univ., New York, NY 10027; shenkin@still3.chem.columbia.edu; (212) 854-5143 ************** The cost of flexibility is incomprehensibility. ************** From dan@rani.chem.yale.edu Tue Jul 13 14:02:01 1993 From: Dan Severance Message-Id: <9307132202.AA06999@rani.chem.yale.edu> Subject: Re: IBM versus SGI To: feng@lisboa.ks.uiuc.edu (Zhou Feng) Date: Tue, 13 Jul 93 18:02:01 EDT Organization: Laboratory for Computational Chemistry Hi, > > Our group is looking for a new workstation cluster, such as the IBM > SP1 (distributed memory) and the new SGI multiprocessor machine with > shared memory. What we really care about, is the final computation > speed, and the easiness to program. There has been quite some > discussion on workstations, I wonder is there any whimps out there > who can give us some suggestion. We have some experience with the > SGI crymson and onyx, but we haven't tried anything on the IBM. Is > the IBM R6000 faster? Since we don't care so much about the > graphics, does the IBM have any advantage over SGI? I think the > workstation cluster will be quite an important computation platform in > the future. My $0.02: The IBM RS6000 is generally accepted to be faster than the SGI. In our experience, however (molecular modelling packages using explicit water), the SGI single processor machines are as fast or faster than the IBMs. (The IBM machines seem to be very slow for square-roots among other things, but fast for matrix ops). The other advantage of the SGI is that the console is slow, but usable while the machine is running jobs, while the experiences of people in this department is that the IBM console grinds to a halt while jobs run. The choice of machine for speed depends, as always, on what you are running. For G92, the consensus is that the IBM is faster, but I know of no numbers for how much faster. G92 is ported already to run in parallel on the SGI, but not yet for the IBM machines (unless I am out of date). Also, the SGI machines have been running parallel for a very long time now, so the OS and compilers are likely to be much more stable for parallel programming. These are just my observations and some echoed comments from groups here at Yale that do have IBMs (about the console being useless when jobs run). We have had IBMs in this lab as demo machines, but have been generally disappointed in the performance, but we have not seen one of the new multiprocessor IBMs. (newly Dr.) Dan Severance dan@omega.chem.yale.edu From troyer@heffalump.mmwb.ucsf.edu Tue Jul 13 09:08:14 1993 Message-Id: <9307132308.AA07054@heffalump.mmwb.ucsf.edu> To: Andy Holder Subject: GL vs Motif? Date: Tue, 13 Jul 93 16:08:14 -0700 From: troyer@heffalump.mmwb.ucsf.edu Andy Holder writes: > A primary point I would like to > make is that Silicon Graphics GL is NOT the graphics standard of > the future in my opinion. I think that X-Windows/Motif has already > staked a substantial to this title. This is like comparing apples and orange marmalade. SGI GL and Motif are _not_ the same things. Motif is window manager. It is fast becoming the windowing/GUI standard, if it isn't already. It does not do 3D graphics. SGI machines _use_ Motif as their window manager. Inside the Motif windows you can do 3D GL-type things (which, on an SGI, are often handled with _special hardware_). A more appropriate comparison is between GL and PEX. >From what I have been told by the UCSF Computer Graphics Lab, GL is much I am talking about displaying _macromolecules_ and _rotating_ them in real-time. If I want non-real-time rendering (like CPK models), or if I only want to rotate small molecules, then I can use anything, even a Macintosh or PC. This is why macromolecular display programs have primarily been written on SGIs. SGI has put special hardware and an easy-to-use programming interface in its machine so that it does 3D well. GUI front ends (menus, buttons, and other windowing system widgets) and raw number crunching (which depends on compiler and CPU) are separate beasts from 3D manipulation. Different boxes have different strengths. Our research (protein structure prediction) needs 3D. Yours needs CPU speed. John Troyer Dept. of Pharmaceutical Chemistry University of California San Francisco From MARCHESF%PACEVM.BITNET@phem3.acs.ohio-state.edu Tue Jul 13 15:59:03 1993 Date: Tue, 13 Jul 1993 19:59:03 -0400 (EDT) From: "Dr. Francis T. Marchese" Subject: Call for Book Contributions To: Chemistry Message-Id: <01H0I864UAUE9H0N1T@phem3.acs.ohio-state.edu> *** Call For Contributions *** Introduction to Molecular Visualization and G raphics (Book and CD-ROM) To Be Published By Telos: The Electronic Librar y of Science (An Imprint of Springer-Verlag Publishers) Introduction to Molecular Visualization and Graphics will be a comprehensive survey of molecula r graphics encompassing its history, applications and algorithms, including: 1. Survey the breadth and depth of molecular graphics applications. Color im ages and associated text will cover all chemical areas as well as molecular bio logy and material science. 2. Display the beautiful graphics of researche rs and practitioners to demonstrate molecular graphics' power for visualizing c omplex chemical phenomena and provide inspiration for future research. 3. Present a complete and concise introduction to computer graphics from line dr awing through volume visualization with references to standard texts and resear ch journals. 4. Survey the field of molecular rendering with worked exampl es, derivations and pseudocode. 5. Include an integrated CD-ROM that cont ains historic and significant molecular animations, interviews, demonstrations, etc. We seek significant images, molecular animations, demonstrations, pro grams, historical information, etc. If you would like to contribute, contact : Professor Francis T. Marchese Phone: 212 346-1803 Computer Gra phics Laboratory Fax: 212 346-1933 Department of Computer Scienc e Email: MARCHESF@PACEVM.Bitnet Pace University New York, NY 10038 USA