From chemistry-request@ccl.net Tue May 19 02:21:55 1992 Date: Tue, 19 May 92 00:05:59 EDT From: "Michael A. Lee" Subject: Simulating Freezing To: chemistry@ccl.net Status: R There was a question on the list a month ago from someone who wanted to know about MD simulations of freesing and glass transistions. I do not have theaddress of the requestor, but I ran across the following reference which may be of interest. J. P. Hansen et al , Eds., Liquids, Freezing and Glass Transistion Les Houches session LI 3-28 Juillet 1989 which in my library translates to QC 138E36 1989 parts 1 and 2. Mike Lee From chemistry-request@ccl.net Tue May 19 09:52:48 1992 Date: Tue, 19 May 92 11:48:12 BST From: Chris Plant Subject: Old versions of Gaussian going cheap? To: chemistry@ccl.net Status: R Hello, does anyone have any information regarding the availability of earlier versions of the Gaussian program (G88, G86, G82 etc). Are these now all distributed/supported by Gaussian Inc, or are they available through QCPE? (I sent this message to Gaussian last week but have not yet received a response). If anyone has any details regarding "older" versions of Gaussian, (e.g. price, distributor etc) I would be very grateful to hear. Thanks in advance for your help. Regards, Chris Plant Scientific Applications Support Atlas Centre, RAL, UK. From chemistry-request@ccl.net Tue May 19 10:17:16 1992 Date: Mon, 18 May 92 22:22:35 CDT From: underwoo@bach.siue.EDU (Michael Underwood) Subject: Freeware Chem Programs(IBM-PC ver.) Wanted To: chemistry@ccl.net Status: R Michael D. Underwood ------------------------------------------------------------------------------- /~\ ~|~ | | |~~ : Mike Underwood --- Chemistry/Math \_ | | | | : Southern Illinois University at Edwardsville \ | | | |~ : Email: underwoo@bach.siue.edu \_/ _|_ \_/ |__ : underwoo@mozart.siue.edu Department of Chemistry : : ------------------------------------------------------------------------------- I was wondering if anyone of the interest group members had any chemistry modeling programs they had developed and would like to share them as shareware for educational purposes. Please send me an e-mail to the above address!!! Thanks Michael Underwood From chemistry-request@ccl.net Tue May 19 11:17:16 1992 Date: Tue, 19 May 1992 14:22 GMT From: CHEODOMHNAIL%bodkin.ucg.ie@OHSTVMA.ACS.OHIO-STATE.EDU Subject: possible oxidation of Co-zeolite species. To: chemistry@ccl.net Status: R I would be very grateful if someone could assist me with the following problem: Following adsorption of Co2(CO)8 (dicobalt octacarbonyl) onto NaY zeolite, and after exposure to oxygen, the predominant species which remains is Co(L)_6^2+, where L = zeolitic framework oxygen Could the following happen: atmospheric oxygen competes with Co(L)_6^2+ to form a seperate Co oxide species, while still within the zeolitic environment, as in ____________ O_2 + Co(L)_6^2+ ----Z -----> | CoO Z | ------------ , where Z = zeolite framework. If such a process talkes place, how could I go about calculating it from both a thermodynamic and kinetic perspective? Thanks, Cathal O'Domhnaill Physical Chemistry Labs., University College, Galway, Ireland. e-mail: CHEODOMHNAIL@BODKIN.UCG.IE From chemistry-request@ccl.net Tue May 19 16:07:15 1992 Date: Tue, 19 May 92 09:57:45 -0700 From: "Donald M. Frederick" Subject: Re: Freeware Chem Programs(IBM-PC ver.) Wanted To: underwoo@bach.siue.EDU (Michael Underwood) Status: R > Michael D. Underwood > ------------------------------------------------------------------------------- > /~\ ~|~ | | |~~ : Mike Underwood --- Chemistry/Math > \_ | | | | : Southern Illinois University at Edwardsville > \ | | | |~ : Email: underwoo@bach.siue.edu > \_/ _|_ \_/ |__ : underwoo@mozart.siue.edu > Department of Chemistry : > : > ------------------------------------------------------------------------------- > > > > I was wondering if anyone of the interest group members had any chemistry > modeling programs they had developed and would like to share them as shareware > for educational purposes. Please send me an e-mail to the above address!!! > > Thanks > > Michael Underwood > How about summarising the responses for the rest of us, please. Thanks ------------------------------------------------------------------------ Donald Frederick | Office of Academic Computing frederik@uci.edu | University of California, Irvine frederik@UCI.BITNET | Irvine, CA 92717 (714) 725-3200 | FAX (714) 725-2069 ----------------------------------------------------------------------- From chemistry-request@ccl.net Tue May 19 16:40:06 1992 Date: Tue, 19 May 1992 11:05 CST From: C1790@slvaxa.umsl.EDU Subject: IDEAS ON COMPUTER MODELING LABORATORIES To: CHEMISTRY@ccl.net Status: R DEAR FRIENDS, I AM GATHERING IDEAS ON WHAT EXACTLY SHOULD BE INCLUDED IN DESIGNING/CONSTRUCTING A LABORATORY DEDICATED TO COMPUTER-AIDED (MOLECULAR) DESIGN. CAN SOMEONE SUGGEST A CENTER OR LABORATORY THAT I MIGHT CONTACT/ VISIT WHICH COULD SERVE AS A MODEL CONSTRUCTION? FOR EXAMPLE, I UNDERSTAND THAT THE UNIV. OF NORTH CAROLINA, WASHINGTON STATE UNIV., AND THE UNIV. OF GEORGIA ALL HAVE SUCH FACILITIIES. WE PLAN TO BEGIN CONSTRUCTION OF A CENTER FOR MOLECULAR ELECTRONICS WHICH WILL INCLUDE A (1000 SQ. FT.) LABORATORY FOR COMPUTER-AIDED MOLECULAR DESIGN. I AM VERY INTERESTED IN LEARNING THE LESSONS TAUGHT BY PREVIOUS ENDEAVORS. THANKS. BILL WELSH (C1790@UMSLVAXA). From chemistry-request@ccl.net Tue May 19 18:34:23 1992 Date: Tue, 19 May 1992 14:35 CST From: C1790@slvaxa.umsl.EDU Subject: IDEAS ON FILMS SHOWING COMPUTER-GENERATED SCIENTIFIC VISUALIZATION To: CHEMISTRY@ccl.net Status: R DEAR NETTERS, I AM LOOKING FOR SOMEONE INTERESTED IN PRESENTING A COMPUTER-GENERATED FILM/ANIMATION ON ANY TOPIC IN MOLECULAR MODELING. THE PRESENTATION WOULD BE ON JUNE 13 HERE IN ST. LOUIS AT A SYMPOSIUM CALLED THE "2ND ST. LOUIS REGION GATHERING ON COMPUTER-AIDED MOLECULAR DESIGN". WE EXPECT OVER 150 PARTICIPANTS AT THE GATHERING. THE GATHERING'S SPONSORS (SILICON GRAPHICS, TRIPOS, UNIV. OF MISSOURI, WASHINTON UNIV.) WILL PAY TRAVEL EXPENSES PLUS SMALL HONORARIUM. SPECIFIC PREFERENCES ARE FOR FILMS ON: VIRTUAL REALITY, PROTEIN MODELING, POLYMER MODELING, ARTIFICIAL INTELLIGENCE, DRUG DESIGN. THE PRESENTATION WOULD LAST ABOUT 45 MINUTES. PLEASE REFER ALL NAMES TO BILL WELSH ( C1790@UMSLVAXA). THANKS. From jkl@ccl.net Tue May 19 19:08:15 1992 Date: Tue, 19 May 1992 19:08:10 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: Re: Summary of responses to Microway/i-860 question Status: R Forwarding to the list: ---------- Begin Forwarded Message ---------- = >From PDLMV@cellbio.stanford.edu Mon May 18 12:45:12 1992 = Date: 18 May 92 09:34:00 PST = From: "MAX VASQUEZ" = Subject: Summary of responses to Microway/i-860 question = To: "jkl" = Status: R = = = Hi, = = A summary of responses to a question about the Microway card and the intel = 860 chip follows. Thanks to all who responded. = = Regards, = = Max Vasquez = +++++++++++++++++++++++++++++++++++++ = from: Alan M. Mathiowetz = amm@wag.caltech.edu =The i860 has been out for several years. It is used in a lot of workstations, = including some made by DEC and Sun, as a graphics co-processor. It is also = used as the CPU in several minisupercomputers and supercomputers ... It is used = as a CPU in only a handful of workstations. For instance, Stardent was using = them (in the VISTRA) before they went out of business. = = You cannot compare the i860 80MFLOPS peak performance with other workstations = +++++++++++++++++ = From: burger@violet.berkeley.edu = Yes I have heard of these product but have unfortunately never had a chance = to use it. Microway has ads for this product in Byte. I've seen benchmarks = for the Intel 860 chip which is a basically a vector processor and includes = the most important shading and 3-D graphic algorithms as well in Hardware. = I believe the processor delivers 6.5 MFlops (Livermore loops, I think it was = the 40 MHz version). This number may be much higher if your progran takes = use of the vector capabilities. ... = Personally I would probably go for a SGI-Indigo which = are available for less than $10000 these days and allow you a ready to run = UNIX. = +++++++++++++++++++++++++ = From: Rob Hooft = I do not know of this (Microway) card. I've used the SPC-860 card made by = DSM in Germany. I know there is another company in Cambridge somewhere who = sells this kind of cards. = The DSM card can also be connected to an XT, there can be as many as 256 = card connected to run jobs in parallel. There are the standard 4 = Transputer links and a special parallel cable to connect them. They can = be programmed from MS/DOS or UNIX. = Under MS/DOS, the SPC-860 can be programmed using GCC, which is coming = with it. We are using V1.37 (already for over a year). There are some = annoying bugs, but they could be overcome. Our Fortran programs are first = converted to C using f2c. = My experience with our implementation of GCC is that is is far from = optimal: the compiler-generated assembler of some programs could be = speeded up by over 30% in some cases. = = ... An R3000 at 33Mhz, which in our setup outperforms = the i860, is much cheaper now than the SPC-860 (with all its associated = hardware to get the same setup) was when we bought it. I have not seen a = lowering of the price of this board since. The Fortran compiler, which = we did not buy, was another 10000 Deutchmarks. = = The best trick available for the SPC board is that they deliver a = mathematical function compiler: If you have a TURBO-pascal program that = is requiring 95+% of its time for a single mathematical evaluation, the = SPC-860 can be used to do the evaluation with minor code changes. = = +++++++++++++++++++ = Dave Patterson has a response to the question you posed on the net: = = Several years ago I purchased an 8087 and an 80287 from Microway (these = are numeric coprocessors, available from several sources). They performed = well at low cost. To get anywhere near the maximum output required, in effect = assembly-language code that addressed the coprocessor's registers directly. =I would be willing to bet that their benchamarks are accurate but unattainable = with commercially available code; their compilers might do a pretty decent = job if they claim so... = +++++++++ = From: "J.Mrozek" = We are using MICROWAY Number Smasher i860 for almost a year - this is = a 40 MHz/32Mb board running inside a 25MHz AT386 with 1 Gb disk drive. = After few weeks of experiments we decided to run the i860 tasks under = supervision of our own queue scheduler, which in turn, is running in = a DOS window of the OS/2 v. 1.1. The machine is used mostly for typical = quntum chemistry number crunching - we put AMPAC and GAMESS to work on it, = as well as for some solid state computations. In general it is about = 4 times faster than the same computations performed on a 33MHz 486 EISA = machine with Weitek 4167 using MICROWAY's NDP 32-bit FORTRAN compiler. = We are considering purchase of the vectorising software which should = improve the performance of parts of code related to linear algebra. = The board is relatively inexpensive (current price is about 8.5k$), the = FORTRAN compiler did not create too much problems - I think it is quite = a sensible alternative for medium performance workstation unless graphics = capabilities are critical. = ++++++++++++++++++++++++++++++++ = From: CBVAX1::WINS%"" 9-MAY-1992 17:59:08.74 = = i860 is a really good chip, but 80 Mflops is a bit overrated = estimation of its performance, as well as Intel's original claim for = i860's ability to deliver 120 Mflops... (the) Fastest version of i860 I'd = heard of runs at 40 MHz, with three subsystems (floating multiplication = unit, floating addition unit and integer arifmetics unit) running in = parallel. All basic (addition, subtraction and multiplication. = Division requires _two_ operations) floating operations requires single = tact then executed with _single_precision_ operands. The same operation = on double precision operands will require approximately 4 times more = clocks. = = The only chance to run these units in parallel, is to establish = instruction pipeline, which requires a good deal of insight on the part = of compiler - or manual-coded assembly routines. IMHO, 10 Mflops would = be _top_ estimation of i860 performance on compiler-generated double = precision programs, with ability to increase it to almost twice by manual = coding (BTW, MicroWay was said to supply a good set of such routines = with their compilers). = = The other possible bottleneck to be considered is memory with which = such accelerator card is equipped. i860 can address only _on_card_ = memory, so motherboard memory should not be counted upon. The probable = solution to this problem is to buy a system which is equipped by _both_ = i486 and i860 installed on motherboard, which can share the same address = space. If I am not mistaken, Compaq had advertised one some time ago. = = ++++++++++++++++++++++++++ = = ---- end of summary ------------- = ----------- End Forwarded Message -----------