From chemistry-request@ccl.net Tue Aug 27 03:08:39 1991 Date: Tue, 27 Aug 91 08:59 MET From: Rob Hooft Subject: Computer readable Article Submission To: chemistry@ccl.net Status: R From: IN%"jkl@ccl.net" 26-AUG-1991 17:27 To: chemistry@ccl.net Subj: Re: IUPAC and Theoretical/Computational Chemistry David Edelson writes: >2. The cost of keyboarding in from hard copy represents only a small >fraction of the production cost of a Journal. That might be true, but it, and subsequent correction by the author, represents a significant fraction of the very long time that it takes some journals before an article can get publised. >3. There is only one Journal which is produced by conventional >printing processes (i.e. not photocopied from manuscript) which >accepts computer-compatible manuscripts, and that is Computer and >Mathematics, with Applications. I suspect this is not true. At least I have heard that in Acta Cryst. submissions in TeX are accepted, and I have heard that in some paths of the mathematical world an article gets a delay of at least three months if not submitted in computer readable form. Furthermore: If given some time and a very small amount of money, everybody can have the capability of typesetting TeX, so indeed what is needed may be a little personal preference from the editors. I think that computer-readable submission has many advantages over conventional submission, including the possibility of transfer by E-mail (author <===> editor <===> referee). -- Rob Hooft, Bijvoet Center, Utrecht University, The Netherlands hooft@hutruu54.bitnet hooft@chem.ruu.nl From chemistry-request@ccl.net Tue Aug 27 04:44:52 1991 Date: Tue, 27 Aug 91 04:24:23 EDT From: Michael A. Lee To: chemistry@ccl.net Subject: HP, RS, and YMP timings Status: R Hello chemisty-on-workstations fans. For a couple of months, I have been sitting on some benchmarks which include an YMP and the HP and RS6000 machines. Other people provided the benchmarks and comments which I include below with out asking them, so also without naming them. For comparison of the RS6000 Model 530 to other models, scale by the clock speed (25Mhz for ours) unless the code swaps to disk a lot or does a lot of I/O. Model 550 is supposed to do that better. Also, I caution against scaling X-MP times to Y MP times using just clock speeds. Memory to register improvements in the Y add 10 to 20 % on real vector codes. The first set of benchmarks are our local KSU ones we wrote or borrowed. Generally, they do not vectorize for beans. The second set of benchmarks are from Bob Panoff at NCSC. They vectorize well over the whole code. My editing of people's comments etc. follow below. I am sorry if the editing made some of it choppy. I take responsibility for any errors or misrepresentations. Mike Lee Kent State ___________________________________________________________ We tested an HP Apollo 720 - the slower of the two recently announced models. The 730 and 750 are approx 50% faster. A number of the systems people played with it. It was impressively fast. We ran local benchmark tests and it was about the same speed as the IBM 550. Below is a file with test results. For graphics the HP seems was pretty impressive - how good it is depends on the graphics card you get with it. The HP graphics cards are impressive but the really fast ones are expensive. It is currently HP-UX which is System V with some Berkeley enhancements. Not all VAX/sun programs run without modification but all the Fortran ones I tried did. The are supposed to move to OSF/1, the Mach based implementation approved by OSF, which will be 1 of 2 main versions - the other will be ATT Sys V. Program HP720 RS6000/530 Cray IBM4381 Sun IPC fib.c 4.60 9.31 9.78 53.93 17.10(18.70) mtinv.c 16.20 7.56 17.55 Did not run 67.90(74.10) inv250.f 12.30 27.33 0.57 359.92 43.10(46.20) mdatom.f 14.80 50.63 10.02 266.46 129.00(133.50) linpacks.f 2.30 2.28 0.58 44.51 10.10(10.60) mflops.f 1.50 1.64 0.23 28.55 6.70( 6.90) lanlxbmk.f 5.80 5.51 0.76 160.85 27.20(28.20) linpacks.f 2.40 2.28 0.58 44.51 10.10(10.60) whetstone.c 4.70 - 3.77 - 17.80(19.50) bytesort.c 0.30 1.07 1.51 did not run 2.40( 2.40) fib.c is recursive, integer. mtinv.c is real matrix inversion. All the fortran stuff is real(single precision). All the compiles ala 'cc -O' or 'f77 -O'. _______________________________________________________________ Second set of coments/benchmarks M. L. _______________________________________________________________ For your information, here are the results of recent additions to my timing table. The HP-720 is the most recent addition. A MYP is the relative unit of how fast a given machine runs "MY Program". - - - - - - - - - - - - - - - - - - - - - r - m - p - - - - - - - - - - Here is a brief summary of my comparisons of the variational Monte Carlo code which I use in my research on the properties of condensed quantum systems, as run on various machines. All code is in portable Fortran, and NO special use is made of local/optimized subroutine libraries. Only the timing utility needed to be changed to return correct times on each machine. L O O P MACHINE 1 2 3 4 5 6 7 8 9 min "MYP" .10 130.0 Cray YMP 0.81 0.11 0.15 0.04 0.63 0.73 0.09 0.68 .002 .29 44.8 HP - 720 2.69 0.42 0.32 0.49 0.80 0.99 0.46 2.51 0.02 .50 26.0 CONVEX C220 2.39 1.31 0.68 0.59 2.85 3.84 0.64 4.61 0.02 .55 23.6 IBM RS/6000 2.25 0.64 0.46 0.84 1.58 4.23 0.58 3.23 0.03 1.3 10.0 DECstation 3100 4.76 1.29 1.21 3.33 4.36 5.87 3.42 10.66 0.08 2.7 4.9 VAX 8820 FORT 9.56 2.49 1.34 4.67 7.85 14.50 6.86 22.67 0.12 2.7 4.9 VAX 8650 11.24 2.46 1.89 4.57 9.01 13.03 6.07 23.18 0.11 2.7 4.9 SUN 4/280 f77 8.63 2.60 1.65 6.49 11.81 14.39 6.11 22.01 0.14 2.8 4.8 VAX 8810 ULT-FORT 9.08 2.12 1.18 4.80 7.43 13.00 6.73 25.88 0.17 3.8 3.5 SUN 4/110 f77 12.75 2.94 2.49 10.02 15.81 19.91 8.47 29.62 0.14 4.2 3.2 VAX 8600 15.48 3.57 2.57 7.05 14.74 20.48 8.89 35.18 0.22 5.0 2.7 VAX 8810 ULT-f77 14.80 3.62 2.21 11.80 13.23 19.72 9.85 43.60 0.25 5.9 2.3 VS3600 21.50 4.63 3.45 10.29 19.75 33.26 14.30 45.91 0.23 8.9 1.5 VAX 780-5 VMS* 41.82 8.07 5.78 17.90 27.11 41.76 21.14 80.83 0.46 13. 1.0 IBM RT/AIX# 71.4 9.00 5.30 30.60 40.40 50.10 32.60 101.9 0.20 15. 0.9 VAX 780-5 UNIX 53.47 9.25 6.73 27.63 41.53 60.87 27.25 120.1 0.58 22. 0.6 VAX 750 VMS 87.89 21.47 15.81 35.99 76.90 142.5 49.92 187.2 1.59 *VMS 4.4 compiler. Both 780-5's were at NYU. #IBM RT/AIX Disputed numbers; code never ran correctly "MYP" numbers relative to 780-5 (defined as 1.5 MYP) Fluctuations in the timing routine suggest these numbers are repeatable within 5% or better for the VAXes. System parameters, system load, etc. can all affect these timings. For each machine and/or compiler, I have listed the total time in seconds spent in nine specific blocks in the subroutine that performs about 50 percent of the work in the code. I have included the total time it took to do the useful work of the program (after set-up time) on the different machines. A brief characterization of the type of work that is being done in each block is included below. Here is a general characterization of the 9 blocks: BLOCK WHAT IT DOES 1 Computes the periodic distances between all particles 2 Using indexes computed in Block 1, sums two-body functions using linear interpolation of tables 3 Zeroes-out some arrays, sets (i,j) terms equal to (j,i) terms 4 Computes 12 scalar dot-products 5 Computes 12 compound products 6-7 Zero out some elements of some arrays, compute multiple products and sum the results 8 A complicated set of loops to set up and invert a matrix and compute derivatives of its elements 9 Sums various derivatives PLEASE NOTE: These times are for your information alone and are not intended for publication or promotional purposes. Please refer all questions regarding these times to R. M. Panoff. From chemistry-request@ccl.net Tue Aug 27 08:25:00 1991 Date: Tue, 27 Aug 91 08:04:10 EDT From: shenkin@avogadro.barnard.columbia.edu (Peter S. Shenkin) To: shepard@dirac.tcg.anl.gov (Ron Shepard), chemistry@ccl.net Subject: Re: Machine-Readable Manuscript Submissions to Journals Status: R I believe Phys. Rev. Letters has for a long time been accepting troff formatted articles, using the -ms macro package. This is not authoritative -- I just seem to recall reading instructions for submission that mention this. If it is true, the chemical community could learn from the experience. I personally believe that it is the Journals, rather than the scientists, per se, who have the most to gain from the ability to accept word-processed articles for publication, and that the motivation to do so should come from them. Why should I, as an author, care if a journal instead wants its staff to key in my article? -P. ************************f*u*cn*rd*ths*u*cn*gt*a*gd*jb************************* Peter S. Shenkin, Department of Chemistry, Barnard College, New York, NY 10027 (212)854-1418 shenkin@avogadro.barnard.columbia.edu shenkin@cunixc.BITNET ********** "I've got algorithm -- who could ask for anything more?" ********** From chemistry-request@ccl.net Tue Aug 27 09:22:41 1991 Date: Tue, 27 Aug 91 15:11:58 +0200 From: Florian Mueller-Plathe To: CHEMISTRY@ccl.net Subject: Journals and fucking word processors ... Status: R Can we maybe stop this bullshitting about whether journals should or shouldn't accept word processor output directly. I think everything has been said and I hate irrelevant garbage filling my mailbox !!! FMP From chemistry-request@ccl.net Tue Aug 27 09:53:36 1991 Date: Tue, 27 Aug 1991 08:41 CDT From: Andy Holder Subject: Word Processors and Editting To: CHEMISTRY@ccl.net Status: R I don't know how other people work, but I need a hardcopy to do really significant editting and proof-reading. (Someone made this point earlier.) Again, the format problem is a bugbear. Several of you have mentioned "standard" formats that I haven't even heard of. I use a Mac with Microsoft WORD. In my opinion, that should be the standard (tongue firmly in cheek). The point is, everybody has a desire for a standard document processing format that is based on their work environment. As to data standards, I think the time has not yet come. What is needed is a monster interchange program for I/O for the various programs. Efforts have been made along this line before. Anyone want to comment on the progress of this thankless, but vital task? =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Kansas City, Missouri 64110 || Phone Number: (816) 235-2293 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Tue Aug 27 10:16:38 1991 From: senese@schug.larc.nasa.gov (Fred Senese) Date: Tue, 27 Aug 1991 10:01:18 -0400 To: chemistry@ccl.net, senese@schug.larc.nasa.gov Subject: HP GAMESS Benchmarks Status: R Here are a few timings for the NDSU GAMESS codes I recently ported to the HP Cobra workstations. The benchmarks are the standard BENCH*.INP tests included on the GAMESS distribution tape; they represent "typical" quantum chemical computations using RHF, MCSCF, CI, and gradient methods. Identical codes were used on all machines, but native blas routines and the highest level of compiler optimization were used whenever possible. Machines were *not* dedicated for benchmarking (but with the exception of the YMP (see below) the additional load was very low). All jobs were run with 750 000 words in the GAMESS dynamic memory pool. Times are given as user/system times in seconds. The number in parentheses is the total time normalized to the performance of the Cray YMP. Sun Sparcstation Dec IBM HP 9000 HP 9000 CRAY Test SS1 SS2 DS5000 RS6000 720 730 YMP -------- -------- -------- -------- -------- ------- -------- 0 4792/303 1099/145 --- --- 737/ 39 --- 720/27 (6.8) (1.7) (1.0) (1.0) 1 253/ 32 104/ 16 80/ 21 46/ 7 36/ 4 32/ 3 18/ 2 (14.3) (6.0) (5.1) (2.7) (2.0) (1.8) (1.0) 2 260/ 20 112/ 11 103/ 17 99/ 8 72/ 4 56/ 2 22/ 2 (11.7) (5.1) (5.0) (4.5) (3.1) (2.4) (1.0) 3 794/168 354/ 92 266/108 210/36 145/ 22 139/17 78/ 7 (11.3) (5.2) (4.4) (2.9) (2.0) (1.8) (1.0) 4 936/146 402/ 84 295/ 98 169/48 128/ 20 124/16 72/ 6 (13.9) (6.2) (5.0) (2.8) (1.9) (1.8) (1.0) 5 12708/736 5612/424 3917/395 1737/191 2102/100 1592/82 316/47 (37.0) (16.6) (11.9) (5.3) (6.1) (4.6) (1.0) 6 431/ 95 198/ 55 158/ 46 136/27 96/ 16 88/13 38/11 (10.7) (5.1) (4.2) (3.3) (2.3) (2.1) (1.0) 7 5256/378 2203/268 1963/243 1124/117 1110/ 62 857/52 267/31 (18.9) (8.3) (7.4) (4.2) (3.9) (3.1) (1.0) 8 22250/3148 9322/1775 --- 2903/816 2864/384 --- 1790/110 (13.4) (5.8) (2.0) (1.7) (1.0) 10 1015/ 68 431/ 37 332/ 41 185/ 14 134/ 8 110/6 69/ 3 (15.0) (6.5) (5.2) (2.8) (2.0) (1.6) (1.0) 12 7546/995 3338/572 --- 1137/255 942/110 --- 475/32 (16.8) (7.7) (2.7) (2.1) (1.0) MACHINES SS1,SS2 Sun Sparcstation 1, 2 (quantum, mermaid) running OpenWindows 2.0, SunOS 4.1.1, f77 1.3.1 / cc 1.0, -cg89 -dalign -Bstatic -O3 -libmil DS5000 DecStation 5000 (ultra) Ultrix 4.1, MIPS f77 2.10 -O2 -G 0. RS6000 IBM RS6000 m530 (ibmr6000) AIX 3.1, xlf 1.01, -O -L/lib -lblas. GAMESS modules scflib, gamess, statpt, hss2b, and inputb gave incorrect results with xlf -O; these modules were compiled without optimization. HP 9000/720 HPUX 8.01, f77 -O HP 9000/730 HPUX 8.05, f77 -O CRAYYMP Cray YMP/332 (sabre) UniCOS 5.1, cft77 3.1.1 -O full,nozeroinc -Zp, cc -O -h intrinsics,olevel_3. libsci blas were used. System load was such that these jobs received 5-10% of a 3-cpu machine. BENCHMARKS 1. GAMESS RHF SiC_2 H_6, with a 61 AO basis set. Mostly scalar. Uses 14 Mb of disk. 2. GAMESS MCSCF, SiH2, with a 29 AO basis set and 51 CSF's. Vectorizable. Uses 5 Mb of disk. 3. GAMESS second order CI, Si_2 H_4, with a 46 AO basis and 4600 CSF's. The calculation involves out-of-core sorts on large disk files. Uses 64 Mb of disk. 4. GAMESS RHF SiC_3 H_8, with an 80 AO basis set. Mostly scalar. Uses 38 Mb of disk. 5. GAMESS MCSCF + gradient, C_3H_4, with a 53 AO basis and 20 CSFs. MCSCF is vectorizable, gradient is mostly scalar. Uses 84 Mb of disk. 6. GAMESS CI transition, O2+, 60 AO basis, 504 CSF's. Vectorizable. Uses 43 Mb of disk. 7. GAMESS MCSCF OHBr, with 49 AO's and 110 CSF's, requiring 55 Mb of disk. Vectorizable. 8. GAMESS GVB-PP, SnC_5H_6, with 96 AO's and 6 CSF's. Uses 105 Mb of disk. 10. GAMESS ROHF gradient calculation on P_2 H_4+, with a 56 AO basis set, requiring 14 Mb of disk. 12. GAMESS RHF + gradient, SbC4H4NO2, with 110 AO's, requiring 111 Mb of disk. Mostly scalar. ----- Fred Senese, MS 234 (804) 864-4777 | senese@schug.larc.nasa.gov (128.155.22.47) Speaking from (but not for) NASA-LaRC, Hampton VA 23665-5225 Subliminal Message: 1. Anonymously ftp to schug.larc.nasa.gov 2. cd ~/resume ; get resume.[ps|tex|ascii]. 3. Hire me. From chemistry-request@ccl.net Tue Aug 27 10:19:16 1991 Date: Tue, 27 Aug 91 9:58:33 EDT From: "Dr./CPT Christopher J. Cramer" To: chemistry%ccl.net@BRL.MIL Subject: Info-explosion Status: R While our colleague from Helvetia has been a bit more . . . blunt than I tend to be, I agree that there are certainly more appropriate venues to discuss how journals accept manuscripts. Perhaps our good Master of Ceremonies, Jan, would care to adjudicate this issue . . . CJC From chemistry-request@ccl.net Tue Aug 27 10:35:11 1991 Date: Tue, 27 Aug 1991 16:15 +0100 From: Pieter Stouten Subject: Re: Journals and fucking word processors ... To: CHEMISTRY@ccl.net Status: R On Tue, 27 Aug 91 15:11:58 +0200 Florian Mueller-Plathe said: >Can we maybe stop this bullshitting about whether journals >should or shouldn't accept word processor output directly. > This list is not moderated and since people (not necessarily including me) obviously *ARE* interested they discuss it. That is the objective of unmoderated lists without a digest form. Please don't call other peoples' discussions bullshitting because you are not interested. >I think everything has been said and I hate irrelevant garbage >filling my mailbox !!! > Although not an elegant solution, you can delete mails when the subject header does not appeal to you. Another solution is leaving the list because you get too much garbage. Although this is also a matter of taste and others on the list may not agree, I would hope that we can wrap our contributions at least in a shell of politeness. Pieter Stouten From chemistry-request@ccl.net Tue Aug 27 11:11:03 1991 From: Robert Jones Date: Tue, 27 Aug 91 10:58:45 EDT To: fmp@igc.ethz.ch Subject: language Status: R Date: Tue, 27 Aug 91 15:11:58 +0200 From: Florian Mueller-Plathe To: CHEMISTRY@ccl.net Subject: Journals and F@@@@@@ word processors ... [...] I think everything has been said and I hate irrelevant garbage filling my mailbox !!! FMP The use of swear words in e-mail not only goes against net etiquette but in particular reflects badly on the author. Not a good way to win friends ... Rob Jones From jkl@ccl.net Tue Aug 27 11:24:22 1991 To: chemistry@ccl.net Subject: Netiquette Date: Tue, 27 Aug 91 11:24:14 EDT From: jkl@ccl.net Status: R I understand that this is an inflamary issue, and do not want to be perceived as taking side with the forces of darkness. I am with you people, who think that using words explicitly vulgar on the public list is very inappropriate. But let us not punish ourselves with the flood of postings expressing publicly our detest to the recently posted message containing words generally considered inappropriate. Rather, let us punish the author of this message, by sending him a message personally (you can do it trice if you want). Your Discoordinator Jan jkl@ccl.net From chemistry-request@ccl.net Tue Aug 27 11:49:45 1991 Date: Tue, 27 Aug 91 11:40 EST From: Since when is feminism a heresy? Subject: computer submission of articles To: chemistry@ccl.net Status: R I understand the Journal of Physical Chemistry accepts e-mail submissions of articles without figures. Michelle M. Francl From chemistry-request@ccl.net Tue Aug 27 11:52:04 1991 Date: Tue, 27 Aug 91 10:42:12 CDT From: nicholas@mulliken.mcs.anl.gov (John Nicholas) To: CHEMISTRY@ccl.net, fmp@igc.ethz.ch Subject: Re: Journals and fucking word processors ... Status: R Act professional. From chemistry-request@ccl.net Tue Aug 27 12:16:46 1991 Date: Tue, 27 Aug 91 09:00:07 PDT From: lg562@koshland.pnl.gov Subject: Journals and f****** word processors ... To: fmp@igc.ethz.ch Status: R Thank you for your comments on this topic. In the future please restrain your distaste to language more suitable to scientific conversation. This forum is NOT the place for profanity! From chemistry-request@ccl.net Tue Aug 27 14:02:24 1991 Date: Tue, 27 Aug 1991 13:53 EST From: PUDZIANOWSKI@bms.com Subject: BACK TO THE FUTURE To: chemistry@ccl.net Status: R Fellow Netters, Ironic, isn't it? Here we are, communicating in the last decade of the 20th century over a technologically advanced computer network; yet, let someone loose a couple of vulgar slang terms over that self-same network and it's back to the Fifties, exactly as if Lennie Bruce had come back as a brief pulse of current over a wire. We've even had an admonition to "act professional," meaning really, I suppose, "conform." I haven't seen as much activity lately over any real, i.e i.e., scientific issue, on this network, and I don't think that says much for us. Let me suggest one four-letter word, starting with "F," that we all need to do a bit more thinking about: FREE. A.T.P. ****************************************************************************** Andrew T. Pudzianowski Bristol-Myers Squibb PRI Box 4000 Princeton NJ 08543-4000 (609) 921-4248 fax: (609) 683-6607 pudzianowski@bms.com From chemistry-request@ccl.net Tue Aug 27 14:13:52 1991 Date: Tue, 27 Aug 91 11:05:53 PDT From: ross@zeno.mmwb.ucsf.EDU (Bill Ross) To: chemistry@ccl.net Subject: electronic publication Status: R While electronic submission has some advantages, for many people these might be outweighed by the pain of arriving at a standard medium. However, when you have electronic publication, the ease of access vs. paper is multiplied by the number of papers one fetches. I read that in one instance, a reviewed electronic bulletin board or mailing list had outstripped all other journals in its field for citations. An intermediate form of this usefulness is an archive for copies of papers that are published conventionally. I append an abbreviated abstract from a neural net mailing list as an example. Bill Ross @%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@%@ Improving a Phoneme Classification Neural Network through Problem Decomposition To appear: Proceedings of IJCNN-91 L. Y. Pratt and C. A. Kamm Abstract In the study of neural networks, it is important to determine whether techniques that have been validated on smaller experimental tasks can be scaled to larger real-world problems. In this paper we discuss how a methodology called {\em problem decomposition} can be applied to AP-net, a neural network for mapping acoustic spectra to phoneme classes. The network's task ... %^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^%^% To retrieve: unix> ftp cheops.cis.ohio-state.edu (or 128.146.8.62) Name: anonymous Password: neuron ftp> cd pub/neuroprose ftp> binary ftp> get pratt.aaai91.ps.Z ftp> get pratt.ijcnn91.ps.Z ftp> quit unix> uncompress pratt.aaai91.ps.Z pratt.ijcnn91.ps.Z unix> lpr pratt.aaai91.ps pratt.ijcnn91.ps From chemistry-request@ccl.net Tue Aug 27 15:07:23 1991 Date: Tue, 27 Aug 91 14:53:14 EDT From: Kevin Moore To: PUDZIANOWSKI@bms.com Subject: BACK TO THE FUTURE Status: R Give me a break. If back to the fifties means common courtesy to others then maybe its time to go back. What is so difficult about not using words like this when communicating to such a large number of people? Is it really asking too much? Kevin Moore North Carolina Supercomputing Center Scientific Support (919) 248-1179 ---------------------- Date: Tue, 27 Aug 1991 13:53 EST From: PUDZIANOWSKI@bms.com X-Envelope-To: chemistry@ccl.net X-Vms-To: IN%"chemistry@ccl.net" Sender: chemistry-request@ccl.net Precedence: bulk Fellow Netters, Ironic, isn't it? Here we are, communicating in the last decade of the 20th century over a technologically advanced computer network; yet, let someone loose a couple of vulgar slang terms over that self-same network and it's back to the Fifties, exactly as if Lennie Bruce had come back as a brief pulse of current over a wire. We've even had an admonition to "act professional," meaning really, I suppose, "conform." I haven't seen as much activity lately over any real, i.e i.e., scientific issue, on this network, and I don't think that says much for us. Let me suggest one four-letter word, starting with "F," that we all need to do a bit more thinking about: FREE. A.T.P. ****************************************************************************** Andrew T. Pudzianowski Bristol-Myers Squibb PRI Box 4000 Princeton NJ 08543-4000 (609) 921-4248 fax: (609) 683-6607 pudzianowski@bms.com From chemistry-request@ccl.net Tue Aug 27 16:18:42 1991 Date: Tue, 27 Aug 91 14:49:17 CDT From: erickson@k.scs.uiuc.edu (Jon Erickson) To: chemistry@ccl.net Subject: KIE from ab inito MO data: a summary Status: R (On a more scientific note) Last week I posted a question asking for code that could calculate kinetic istope effects from ab inito frequency data. I received a very good response and would like to again thank those who have helped. Below is a summary of the information I received: ------------------------------------------------------- Dr. Piotr Paneth (U. of Nebraska) has written a KIE program compatible with Mopac 5.0 & 6.0, and Ampac 2.1. Dr. Andrew Holder (U. of Missouri-KC) also has an Ampac compatible code, but also has mentioned that he has a program which can convert Gaussian files into Ampac readable format. (this is called AMPGAUSS) Ab inito KIE can be obtained in this way. Dr. William Saunders (U. of Rochester) has code (from Dr. Martin Saunders) which is capable of calculating KIE from ab initio MO frequency data. Dr. Don Truhlar informed me that QCPE has a program called POLYRATE which can calculate KIE. It is QCPE #601. Ksenija Poljanec at the Univesity of Ljubljana in Slovenia informed me that that their group has modified the Gaussian code to calculate KIE. All that is required is the substitution of one subroutine with the modified version. Dr. Jeffrey P. Jones (U. of Rochester) has code to calculate KIE from any method. All that is required is abstracting the data from the output file, either from semi-empirical or ab initio methods, and inputing this into the program. ------------------------------------------------------- Jon Erickson Department of Chemistry University of Illinois at Urbana-Champaign 471 Roger Adams Laboratory (Box 73-5) 1209 West California Street Urbana, IL 61801 USA Phone: (217) 333-3509 work (217) 384-7940 home Internet, CSNET: erickson@k.scs.uiuc.edu BITNET: erickson@uiucscsk From chemistry-request@ccl.net Tue Aug 27 17:39:17 1991 Date: 27 Aug 91 14:24 -0700 From: Leon ter Beek To: Subject: Molecular Quadrupole Moments Status: R Hello, I'm very interested to know if there is another molecule besides dihydrogen and dideuterium which quadrupole moment is known to a high accuracy and small deviation between values calculated by different authors/techniques. Is there a molecule which has a quadrupole moment that is very close to zero, but the molecule has a symmetry lower than Td symmetry? I'd like to use these values as some kind of reference point Many thanx in advance, Leon ter Beek Dept. of Chemistry UBC ===================================================================== "De wereld is mijn vaderland Phone: 604-822-2603 en wetenschap mijn religie" Fax: 604-822-2847 -Christiaan Huygens- Email: leon@nematic.chem.ubc.ca From chemistry-request@ccl.net Tue Aug 27 22:44:43 1991 From: mark@crystal.uwa.oz.au (Mark C Favas) Date: Wed, 28 Aug 91 10:23:26 WST To: chemistry@ccl.net Status: R Several of the communications concerning the need for data exchange formats in computational chemistry have mentioned the Crystallographic Information File (CIF), which has been adopted by the International Union of Crystall- ography (IUCr) for data exchange AND publication submission to Acta Crystall- ogrphica. CIF is a crystallographic application of the more general STAR file format (JCICS, V31, 326-33, 1991). Nevertheless, CIF is capable of containing any data item of any type, not just those defined in the current CIF Core Dictionary (1991). Data items can be added to a CIF without needing to modify the extraction software and without causing compatibilty problems among CIF's. Those who are interested in more details of STAR and CIF please contact me for the STAR reprint and CIF preprint. Electronic copies of the CIF Core Dictionary (cifdic.c91), validation software (cyclops) and CIF access software (quasar) are freely available and can be obtained by sending an email message to our automatic email server at the address sendcif@crystal.uwa.oz.au containing the following lines in the body of the message send cifdic.c91 send cyclops send quasar or, alternatively, the line send cifdic.c91 cyclops quasar A separate email message containing the word "help" in either the Subject: line or the main body will send general information about accessing CIF software, and a message containing the word "index" will give a list of files available and their sizes. Large files are broken into pieces before being sent to avoid problems with size-limited mailers. -- Email - mark@crystal.uwa.oz.au ,-_|\ Mark C Favas phone - +61 9 380 3482 / \ Department of Chemistry fax - +61 9 380 1005 *_,-._/ University of Western Australia v