From chemistry-request@ccl.net Thu Apr 2 00:43:36 1992 Date: Wed, 1 Apr 92 23:24:58 -0500 From: bak@isadora.albany.EDU (Brian A. Kell) Subject: Re: Movie format To: chemistry@ccl.net > Apple's Quicktime certainly seems like a candidate. However, I have > some questions for discussion: > > -Are there any other formats already in use? Widely used? Widely > implemented? I believe that the Amiga computer has a "movie" format that has been in use for some time by Amiga afficionados. It's the same idea as QuickTime, but perhaps more rudimentary. I don't remember what it's called. In regards to an earlier posting (I forget the author) which concerned a fear of "forcing" the Macintosh environment on someone by choosing the QuickTime standard, I would just like to point out that choosing a data format standard does not necessarily force the use of a particular hardware platform. Notable examples in the personal computer world are PostScript and PICT (originally in the Macintosh, but now ubiquitous on MS-DOS, Windows, Unix, etc. platforms), and the GIF image format (developed by Compuserve, but now in widespread use). As I understand it, the QuickTime format is being made publically available, so it should be just as easy to write MS-DOS- or Unix-based QuickTime viewers as Macintosh ones. ------------------------------------------------------------------ Brian A. Kell Biosym Technologies, Inc. bak@biosym.com Disclaimer: The above comments are my own. ------------------------------------------------------------------ From chemistry-request@ccl.net Thu Apr 2 01:44:11 1992 Date: Wed, 1 Apr 92 21:22:26 PST From: burger@violet.berkeley.EDU To: chemistry@ccl.net Re: April fool @ PSI88 for DOS A late but shocking April fool! At first I thought they can't be serios and was quite annoyed 'til I checked the date. By the way I got overwhelming response concerning the DOS-port of PSI88. I'll let you know as soon as I am ready. I guess it'll take some more 2-3 weeks. Peter ----------------------------------------------------- Peter Burger postdoctoral fellow UC Berkeley Dep. of Chemistry Burger@violet.berkeley.edu From chemistry-request@ccl.net Thu Apr 2 04:47:06 1992 Date: Thu, 2 Apr 92 02:33:19 -0500 From: neal@charles.polymer.uakron.EDU (Neal Neuburger) Subject: Free Lunch To: chemistry@ccl.net Could you please add my name to the list a few more times. I think that the $1250.00/month fee is an absolute bargain. I hate to pass up good bargains. Neal Neuburger From chemistry-request@ccl.net Thu Apr 2 05:54:16 1992 Date: Thu, 2 Apr 92 11:55:19 +0200 From: martin@biokth.sunet.SE (Martin Norin, Dept. Biochem., Royal Inst. Subject: Comp. Chem. List. Fee. To: "chemistry@ccl.net"@kth.sunet.SE Dear List, Since the Swedish King has ordered that all Academic Research Projects must show profit from know on we have to change some routines. In general there are no problems but we have some severe difficulties in showing a profit from our Comp. Chem. research. There for all our messages to the list from now on will be charged by 1 ECU/word (including this message). However we will try to use as loooooong word as posssible to minimize the cost for the net. Yours veeery truuuly JJ From chemistry-request@ccl.net Thu Apr 2 10:39:53 1992 Date: Thu, 2 Apr 92 08:37:33 EST From: Mingzuo Shen Subject: 15,000 years old fungus? To: chemistry@ccl.net Hi all, Well, my monthly salary is less than the subscription fee monthly. Last night Peter Jennings of ABC news reported that some Canadian scientist from Toronto found a 15,000 years old fungus in a forest in Michigan. ABC is known to post one joke per year, I thought the fungus was a good one. This morning there it is: in the Atlanta Constitution (local newspaper from Atlanta, which is the capitol of US state of Georgia, which is in the US South, some where), the same story. This time in addition to scientists from Toronto, some local Michigan scientists were also among the team who discovered the fungus. Why 15,000 years? Because that is how long ago was the last ice age. The fungus is estimated to weigh about 100 ton, slightly less than a blue whale. Who is pulling the joke this time (or is it a joke)? mingzuo shen From chemistry-request@ccl.net Thu Apr 2 11:11:41 1992 Date: 04/02/92 08:01:25 From: ZJTG05@nap.amoco.COM To: chemistry%ccl.net@vnet04.trc.amoco.COM From: Joe Golab R&D Operations, NAPERVILLE C-6, x7878 Subject: PDN: chemistry%ccl.net@vnet04 What I want to know is does this fee constitute an indirect or direct cost? "What really scares me is that I have more compute power@home then the Pentagon had in 1948." :Joe From chemistry-request@ccl.net Thu Apr 2 13:01:36 1992 Date: Thu, 2 Apr 1992 10:51:01 EST From: sdr@mercury.camsci.COM (Stewart Rubenstein) Subject: Quicktime To: chemistry@ccl.net (chemistry) Organization: Cambridge Scientific Computing, Inc. Subject: Quicktime 10:39 4/2/92 Quicktime might be overkill for this purpose, since even the best MPEG compression algorithm will not do as well as one which can recreate the images from a connection table with coordinates. More importantly, reducing the animation to a Quicktime movie eliminates the possibility of interactive exploration, for example, viewing the movie from a different angle. Quicktime is slick, and would allow the movies to be used in interesting ways, but I don't think it's right as a distribution medium. At the risk of making a commercial plug, I will note that our Chem3D Viewer is freely distributable. A Chem3D owner can create a single-frame model or a movie containing any number of molecules and give it to a colleague with a copy of Chem3D Viewer, and the colleague can view the structure(s) from any angle. Moving ever closer to that oh-so-fine-line, for those still interested in Quicktime, I note that it would be a natural direction for future enhancement of Chem3D to support the creation of Quicktime movies. Stew Rubenstein President Cambridge Scientific Computing, inc. sdr@helium.camsci.com +1 617 491 6862 From chemistry-request@ccl.net Thu Apr 2 13:33:08 1992 Date: Thu, 2 Apr 92 11:36:57 EST From: bernhold@qtp.ufl.EDU Subject: Re: 15,000 years old fungus? To: Mingzuo Shen , chemistry@ccl.net If this is a joke, NPR (Nat'l Public Radio) fell for it too -- spending some time and interviews on this story. Or perhaps they were in collusion with ABC. -- David Bernholdt bernhold@qtp.ufl.edu Quantum Theory Project bernhold@ufpine.bitnet University of Florida Gainesville, FL 32611 904/392 6365 From chemistry-request@ccl.net Thu Apr 2 14:12:04 1992 Date: Thu, 2 Apr 92 11:49:55 EST From: srahman@pellns.alleg.EDU Subject: Molecular Dynamics To: chemistry@ccl.net Where can I get a Fortran program that does Molecular Dynamics calculations for a monatomic system? I'm interested in showing how a crystal results from a melt. If there are any visuals written for this, all the better. I hear that apparently Cornell has put out some MD programs for public access. If this is true, how do I access that? Thanks. From mckelvey@Kodak.COM Thu Apr 2 17:35:45 1992 Date: Thu, 2 Apr 92 17:34:30 -0500 From: mckelvey@Kodak.COM To: jkl@Kodak.COM, osc@Kodak.COM Subject: stereo equipment one auditioned any of the Lirpa-1 stereo equipment mentioned in the stereo magazines ? I'd like to know about the stuff. I see something about it every so often. From chemistry-request@ccl.net Thu Apr 2 18:06:48 1992 Date: Thu, 2 Apr 1992 15:13 EST From: "DOUGLAS A. SMITH" Subject: degenerate orbital question To: chemistry@ccl.net In an ab initio calculation, what is the maximum difference in energy allowed between two orbitals before they are no longer considered degenerate? Doug Smith P.S. The answer to this question is worth one quarter of your monthly list fee. From chemistry-request@ccl.net Thu Apr 2 18:39:41 1992 Date: Thu, 2 Apr 92 13:09:47 EST From: "Dr./CPT Christopher J. Cramer" Subject: Fungus . . . or something more? To: chemistry@ccl.net Accepting the fungus as a legitimate story, I note the AP wire describes it as a single organism because it is genetically uniform from end to end. The story expands to point out that it is composed of millions of "mushrooms" connected by still more millions of underground fibrils. Now, if we assume that each mushroom can have distinct on/off states (certainly a mushroom is at least as complex as a neuron) and that the fibrils can communicate that state (ion pumps? electric depolarization?), why then, gasp!, it might be . . . 10+K years old and ca. 100 tons vs. poisoned ecosphere and eons of mutual slaughter -- you tell me which might be more realistically described as intelligent. Chris From chemistry-request@ccl.net Thu Apr 2 20:51:27 1992 Date: Thu, 2 Apr 92 19:56:13 -0500 From: jle@world.std.COM (Joe M Leonard) Subject: The wind is changing To: chemistry@ccl.net Folks, I wanted to get everybody thinking about what's coming over the next few years (or sooner if they're into mpp): C dialects and Fortran 90. Up through today, all that was needed was a modicum of Fortran 77 (even 66) skills to get reasonable performance out of a machine. Compilers for scalar, vector and superscalar machines seem quite able to restructure code to "fit" it into the appropriate architectures. This is not the case with the newer designs starting to appear - and it could be unreasonable to assume that compiler and tool designers will be able to keep picking up essentially all of the slack... I think it's time for those of use who (still?) develop code to start shifting our way of doing business, seeking to utilize the tools and techniques that hardware/software vendors have provided (or will provide to us? :-)) - stop thinking about how much memory is "wasted" by a relatively sparse matrix and start thinking about code as one would write the mathematics. There's SCADS of existing code, most of which serves very valuable purposes. However, when faced with developing something new, take the time to learn what's out there and do it "correctly", rather than merely stealing code from the last time somebody did something similar. Many of the folks reading this probably know all this, and wonder why I'm saying something that's common knowledge. Others, I'm sure, feel that I'm expecting too much - that they're researchers not programmers, and should not have to bother to take the time to learn more than they need to meet their needs. I think, however, that there's a tremendous wealth of new and wonderful systems starting to appear - we should meet the CS folks somewhat halfway! Joe Leonard jle@world.std.com P.S. An excellent Fortran 90 reference is: Fortran 90 Explained Michael Metcalf and John Reid Oxford Science Publications P.P.S. Sorry if you take this as only a soapbox tirade, but I feel this is important - especially after looking over what's been done on VAXen and trying to redo it for something a bit more modern... Not to belittle the VAX, but except for the Sun 2/3 and the Cray-1, I'm hard-pressed to come up with a more IMPORTANT machine... As Dylan said, the times they are a-changin'... From chemistry-request@ccl.net Thu Apr 2 22:57:48 1992 Date: Thu, 2 Apr 92 18:11:26 PST From: burger@violet.berkeley.EDU Subject: Re: degenerate orbital question To: FAX0236@uoft02.utoledo.EDU, chemistry@ccl.net Dear Doug, I don't know the _exact_ answer to this question but would suggest the best thing to check for degenerate orbitals is to check the orbitals themselves (chemical intuition rather than numbers). Where do you get the degenerate MO's from ?. Specifacition of all possible symmetry should make orbitals more degenerate