From DSMITH@uoft02.utoledo.edu Wed Aug 18 19:01:31 1993 Date: Thu, 19 Aug 1993 00:01:31 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: What to buy - DEC Alpha To: chemistry@ccl.net Message-Id: <01H1WR1GC3TE000EOA@UOFT02.UTOLEDO.EDU> As Kevin Moore wrote: >Take a look at the DEC-Alpha. You can get one of them for less than 20K and >you won't find 20 486's being worth one of them. They scream and for the >price are hard to beat. There desktop models start at 6K and leave the 486 >and Pentium in the dust (not to mention the Indigo which costs significantly >more). The only thing they need is software. BTW, Gaussian has been ported >along with most of the MSI software (including Quanta, Charmm and Xplor I >believe). Things like Mopac will take a recompile. It is worth a long hard >look! Software exists. We have finished about 15-20 ports to the Alpha of various QCPE software, all of which is being returned to Richard Counts at QCPE for distribution. I believe he will have a list of ports in the November QCPE Bulletin. Doug Douglas A. Smith Assistant Professor of Chemistry and of Medicinal and Biological Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From rhn900@anusf.anu.edu.au Thu Aug 19 09:14:07 1993 From: Ross Nobes Message-Id: <199308190414.AA08653@anusf.anu.edu.au> Subject: Re: Seeking words of wisdom To: schw0531@compszrz.zrz.tu-berlin.de (Prof. Dr. Helmut Schwarz) Date: Thu, 19 Aug 93 14:14:07 EST > I would be intersted to know about people working with the GAMESS > program from Mike Schmidt on HP workstations. The instalation seems > to be more tricky than for IBM. Finally I get the program to run > on a HP 750, but in comparisson to uor instalations on IBM/6000 and > CONVEX the program is 2-4 times slower. The code optimization during > compilation led to an executable giving in few cases wrong results. > Jan Hrusak I have GAMESS running on a HP 735. The changes required to Mike's distributed source code were 1. In comp, change the optimization level to OPT='+O2' for all modules except HSS2A and GUESS, where I use OPT='+O1' 2. In lked, change +O3 to +O2 3. In the main program (in gamess.src), add on real*8 underflow ignore 4. In zhptm.c, change the function name from ETIME to etime 5. In subroutine TMDATE in unport.src, I added the declarations *HP CHARACTER*8 TSTR *HP CHARACTER*9 DSTR and replaced the line *HP CALL DATE(DATSTR) with *HP CALL TIME(TSTR) *HP CALL DATE(DSTR) *HP DATSTR=TSTR//' '//DSTR//' ' For performance reasons, I do not use the compiled blas.o. Rather I have my own BLAS library which makes calls to libvec where possible. The times for the four standard benchmark jobs are 50 sec (bench10), 59 sec (bench04), 291 sec (bench13) and 365 sec (bench07), which makes the HP 735 almost twice as fast as the IBM RS/6000 350 and 4-6 times faster than the Convex C220. -- * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Ross Nobes * * Academic Consultant * * Supercomputer Facility Phone: + 61 6 249 4154 / 4161 * * Australian National University Fax: + 61 6 247 3425 * * Canberra, ACT 0200 * * Australia E-mail: R.Nobes@anu.edu.au * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * From omar@crs4.it Thu Aug 19 12:03:48 1993 Message-Id: <9308190803.AA13682@malena.crs4.it> To: chemistry@ccl.net Subject: Re: Seeking words of wisdom Date: Thu, 19 Aug 1993 10:03:48 +0200 From: "Omar G. Stradella" Your message dated: Wed, 18 Aug 1993 14:37:55 EDT > >Two points to beware: > >1) Gaussian, Inc. does support G92 on SGI platforms running IRIX (I assume at >least v. 4.0), but does that include the Power Challenge machines? Some >codes that have been optimized for a particular platform sometimes don't >perform well on new hardware. > You may notice that I've said: >> Most computational chemistry programs (such as those that you mention and >> more) are supported on SGI's machines. I didn't say that they are PRESENTLY supported on the Power Challenge series ;-) Since the machines are so new, it would have been impossible to have already everything optimized for them. But those programs that I referred to, were ported and optimized for the older machines and they will be ported and optimized to the new series in the future, since SGI is very interested in doing so. >2) Comparison of peak performance numbers usually means nothing when dealing >with benchmarking and application comparison on high-performance computing >platforms. (Of course, there is an obvious performance difference in >running G92 on a Cray C90 vs. a 486 PC :-). What you really need to do is >give some specific performance numbers running similar G92 data input, keeping >outside performace factors at a minimum. Of course. Everybody knows (or should know) that flops, mips, specsmarks, dhrystones, whetstones, etc., etc. can't give you a clue of how your software is going to behave and they are almost useless. As you say, the only meaningful benchmark is to run the software that you want to use in each machine and using several inputs representative of your future work. But when you don't have anything else, peak performance is better than nothing and it can help you to decide if a particular machine deserves further [serious] benchmarking. Omar. -- **************************************************************************** * Dr. Omar G. Stradella - Omar.Stradella@crs4.it * * CRS4 - Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna * * - Centre for Advanced Studies, Research and Development in Sardinia * * -------------------------+----------------------------+----------------- * * Casella Postale 488 | Via Nazario Sauro, 10 | 39 13' 19" North * * 09100 Cagliari CA | 09123 Cagliari CA | 9 6' 17" East * * Italy | Italy | * * -------------------------+----------------------------+----------------- * * Phone: +39 70 27 96 415 FAX: +39 70 27 96 400 or +39 70 24 10 18 * **************************************************************************** From nan@atc2.atccu.chula.ac.th Thu Aug 19 23:50:25 1993 Date: Thu, 19 Aug 93 16:50:25 +0700 From: nan@atc2.atccu.chula.ac.th (Anan Tongraar) Message-Id: <9308190950.AA07586@atc2.atccu.chula.ac.th> To: chemistry@ccl.net Subject: ECP basis set of Ca(II) Needed Hello dear netters, I am studying in Molecular Dynamics (MD). I used Gaussian92 for creating the potential function of Ca(II) in liquid ammonia. Do anyone have ECP basis set of hydrogen,nitrogen and calcium? I would like you to please me if you have. Thanks in advance for your help. Anan. From mckelvey@Kodak.COM Thu Aug 19 03:17:04 1993 Date: Thu, 19 Aug 93 07:17:04 -0400 Message-Id: <9308191117.AA23533@Kodak.COM> From: mckelvey@Kodak.COM To: osc@Kodak.COM Subject: Flushing buffers subroutine suggested by Allen Cameron subroutine flush(iun) endfile iun backspace iun return end I use it routinely and works fine..machine independent fortran wise. John McKelvey Res Labs Eastman Kodak From arne@mango.mef.ki.se Thu Aug 19 13:49:00 1993 Date: Thu, 19 Aug 93 13:49:00 GMT From: arne@mango.mef.ki.se (Arne Elofsson) Message-Id: <9308191349.AA16251@mango.mef.ki.se> To: CHEMISTRY@ccl.net Subject: Benchmarks. We have done some benchmarking of charmm (slightly mofified) molecular dynamics running on different machines. These are the results. Note the system is highly vectorized and The system is approximately 700 atoms large with 700000 nonbonded interactions. ========= IBM rs 320 1.00 IBM rs 530 0.90 IBM rs 530 h 0.60 IBM 3090 0.79 VAX 11/780 40.73 VAX 3100/30 17.12 VAX 4000/310 3.42 VAX ALPHA (167 MHz) 0.28 * Beta version of compilers SGI 4d/210 1.79 SGI INDIGO 2.40 SGI INDIGO R4000 (50 Mhz?) 0.55 * Not fully optimized CRAY XMP 0.24 CRAY YMP 0.10 ========= From m10!frisch@uunet.UU.NET Thu Aug 19 04:16:23 1993 Message-Id: <9308191218.AA26096@relay1.UU.NET> Date: Thu, 19 Aug 93 08:16:23 EDT From: m10!frisch@uunet.uu.net (Michael Frisch) Subject: Gaussian 92 and the SGI Challenge To: chemistry@ccl.net Just for the record, the current revision of Gaussian 92 (E.2) does run on the SGI challenge machines. People with early revisions of G92 may need get a new makefile or an update to the current revision (E.2). Mike Frisch ------- From shenkin@still3.chem.columbia.edu Thu Aug 19 05:21:11 1993 Date: Thu, 19 Aug 93 09:21:11 -0400 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9308191321.AA12674@still3.chem.columbia.edu> To: jle@world.std.com (Joe M Leonard), chemistry@ccl.net Subject: Re: Answer for my synchronization problem on the RS 6000 [[ to flush stdout: ]] > Well, it seems that the solution is to call a streams/IO function > in the standard library - > > setlinebuf(stdout) > > at the start of the C parent routine.... I have several caveats and a question concerning the generalization of this to other UNIX systems and other IO units: first, this method assumes that C's stdout corresponds to Fortran's IO unit 6 -- a good assumption under UNIX these days, I think, though a poor one in the past. Second, setlinebuf() is not found on many UNIX systems. A more general way to do this, which will work, I think, on any UNIX system, is to use the more ubiquitous setvbuf(): #include /* this has to be here even for setlinebuf() */ ... setvbuf( stdout, NULL, _IOLBF, BUFSIZ ); Third, if you're using some other Fortran IO unit, such as, say, 23 instead of 6, I don't know how to find a C file descriptor that corresponds to it. If one could find it, one could perform the corresponding setvbuf() or setlinebuf() call, and one could also do IO to it from C. Does anyone out there know whether this is possible. -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 ********************** Wagner, Beame, Screvane in '93! ********************** From jerzy@tiger.jsums.edu Thu Aug 19 05:24:18 1993 Date: Thu, 19 Aug 93 10:24:18 -0500 From: jerzy@tiger.jsums.edu (Leszczynski) Message-Id: <9308191524.AA04642@tiger.jsums.edu> To: chemistry@ccl.net Subject: Computational Chemistry Conference Dear Colleague: We are pleased to announce a 2nd conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium will cover all areas of Computational Chemistry as well as Quantum Chemistry . The local host of the conference is US Army Engineer Waterways Experiment Station. The meeting will be held at the Holiday Inn of Vicksburg(40 miles west from Jackson), Mississippi on November 5 & 6, 1993. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition, a welcoming reception is scheduled on Friday night. There will be talks covering applications as well as theory. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Thus far, the response to the conference has been very enthusiastic and encouraging. We hope you will be able to attend and participate in this event. The deadline for registration and an abstract submission is September 30, 1993. There is limited financial support available for a number of students presenting posters. If you need such support, please indicate your request. When the conference finances become clearer, we will select those to receive $ 300.00 stipends from those who have requested themand have pay the conference fee. We look forward to hearing from you. Sincerely, Jerzy Leszczynski Chairman of the Organizing Committee Address:Jerzy Leszczynski, Jackson State University, Dept of Chemistry, 1400 JR Lynch St., Jackson, MS - 39217. Phone: (601) 973-3482 Fax: (601) 973-3674. E-Mail : jerzy2@iris5.jsums.edu. INVITED SPEAKERS Jan Andzelm BIOSYM Technologies, Inc. Thom H. Dunning, Jr. Molecular Science Research Center David A. Dixon Du Pont Company Michael B. Hall Texas A&M University Istvan Hargittai Hungarian Academy of Science Mel Levy Tulane University Gerald Maggiora Upjohn Company Paul G. Mezey University of Saskatchewan John A. Pople Carnegie Mellon University Krzysztof Szalewicz University of Delaware Arieh Warshel University of Southern California Michael C. Zerner University of Florida Registration form: 2nd Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 5 & 6, 1993, Vicksburg, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL 3. If you wish to present a poster, please indicate the title below. All abstracts are due Sepetember 30, 1993 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 4. Conference materials, banquet and reception fee, 2 lunches, cofee and refreshments are included per paid participant. Make checks payable to : JACKSON STATE UNIVERSITY, Department of Chemistry, in accord with the fee structure listed below. Registration fee before September 30, 1993, $80.00 $------- Registration fee thereafter, $ 125.00 $------- Registration fee at student discount, $25.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $47.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1993. I do ------- do not ------- plan to stay at the Workshop hotel. Dietary restrictions? -------------------------------------- ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. From stoutepf@chemsci1.es.dupont.com Thu Aug 19 06:42:36 1993 Message-Id: <9308191542.AA15137@chemsci1.es.dupont.com. chemsci1 chemsci1.es.dupont.com> Date: Thu, 19 Aug 1993 11:42:36 -0500 To: chemistry@ccl.net From: stoutepf@chemsci1.es.dupont.com (Pieter Stouten) Subject: Conformations of phenylsulphonamides (summary of responses) My original question was: < I am interested in the different conformations that phenyl sulphonyl < amides (C6H5-SO2-NH-R) can adopt. I would appreciate any references < to this topic, e.g. ab initio, semi-emperical calculations, crystal < structure analyses, etc. I received several very useful replies. Thanks are due to the following people: Eric Martin Doug Smith E. Lewars Harold Basch Mark Zottola Alex The references that I received are the following: N.L. Allinger et al., J. Comp. Chem. 14(6) (1993) 655-666. (Have not been able to check this one out yet /PS) T. Hoz and H. Basch, in "The Chemistry of Suphur-Containing Functional Groups: Supplement S", (S. Patai and Z. Rappoport, eds.), Wiley, 1993, pp. 43-52. AN CA115(25):279088w TI A molecular mechanics valence force field for sulfonamides derived by ab initio methods AU Nicholas, John B.; Vance, Robert; Martin, Eric; Burke, Benjamin J.; Hopfinger, A. J. CS Dep. Chem., Univ. Illinois LO Chicago, IL 60680, USA SO J. Phys. Chem., 95(24), 9803-11 SC 22-3 (Physical Organic Chemistry) DT J CO JPCHAX IS 0022-3654 PY 1991 LA Eng AN CA94(22):183840g TI Conformational characteristics of anhydrous sulfaguanidine: computer retrieval and analysis of N-substituted arylsulfonamides AU Kalman, Alajos; Czugler, Matyas; Argay, Gyula CS Cent. Res. Inst. Chem., Hung. Acad. Sci. LO Budapest H-1525, Hung. SO Acta Crystallogr., Sect. B, B37(4), 868-77 SC 75-5 (Crystallization and Crystal Structure) SX 25 DT J CO ACBCAR IS 0567-7408 PY 1981 LA Eng AN CA117(21):211722j TI Structural studies of aromatic amines and the DNA intercalating compounds m-AMSA and o-AMSA: comparison of MNDO, AM1, and PM3 to experimental and ab initio results AU Smith, Douglas A.; Ulmer, Charles W., II; Gilbert, Matthew J. CS Dep. Chem., Univ. Toledo LO Toledo, OH 43606, USA SO J. Comput. Chem., 13(5), 640-50 SC 22-2 (Physical Organic Chemistry) DT J CO JCCHDD IS 0192-8651 PY 1992 LA Eng AN CA116(11):105326c TI Comparison of the 9-anilinoacridines o-AMSA [4'-(acridin-9-ylamino)- 2'-methoxymethanesulfonanilide] and m-AMSA [4'-(acridin-9-ylamino)- 3'-methoxymethanesulfonanilide]. A molecular mechanics, dynamics and semiempirical molecular orbital study AU Smith, Douglas A.; Gilbert, Matthew J.; Ulmer, Charles W., II; Cheatham, Steve F. CS Dep. Chem., Univ. Toledo LO Toledo, OH 43606-3390, USA SO THEOCHEM, 83, 283-96 SC 22-2 (Physical Organic Chemistry) SX 1 DT J CO THEODJ IS 0166-1280 PY 1991 LA Eng AN 90:11417 CJACS SO Journal of the American Chemical Society, (1990), 112(22), 7861-7868. CODEN: JACSAT. ISSN: 0002-7863 TI Ab Initio Calculations on N-Methylmethanesulfonamide and Methyl Methanesulfonate for the Development of Force Field Torsional Parameters and Their Use in the Conformational Analysis of Some Novel Estrogens.Footnote. AU (1) Bindal, Rajeshwar D.; (2) Golab, Joseph T.; (3) Katzenellenbogen, John A. (*) CS (1,2,3) Contribution from the Department of Chemistry and National Center for Supercomputing Applications, University of Illinois, Urbana, Illinois 61801 Pieter Stouten, Senior Research Scientist || Computer Aided Drug Design Group || The Du Pont Merck Pharmaceutical Company || Adventures get spoiled P.O. Box 80353, Wilmington, DE 19880-0353 || by being reduced to data Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 2813 || Poul Anderson ARA/Fax: +1 (302) 695 4324 || E-mail: stoutepf@chemsci1.es.dupont.com || E-mail: stoutepf@lldmpc.dnet.dupont.com || From shenkin@still3.chem.columbia.edu Thu Aug 19 08:25:20 1993 Date: Thu, 19 Aug 93 12:25:20 -0400 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9308191625.AA13455@still3.chem.columbia.edu> To: CHEMISTRY@ccl.net Subject: AMBER PREP file to PDB format converter needed Hello, I have a request from a MacroModel user for a tool which will take an AMBER PREP file and convert it into a PDB file; the special thing that is needed is to be able to print CONECT records for all atoms, not just those for which the PDB requires it. Does anyone have such a tool? Thanks, -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 ********************** Wagner, Beame, Screvane in '93! ********************** From 21NBCJ@npd1.ufpe.br Sun Aug 18 10:27:17 1993 Date: 18 Aug 1993 13:27:17 -0300 From: Nivan Bezerra <21NBCJ@npd1.ufpe.br> Subject: SERENA software address? To: Chemistry@ccl.net Message-Id: <01H1W4SWMFPU8WWDOA@NPD1.UFPE.BR> Dear Netters, Could anyone send me the E-mail of SERENA software? I would like to buy the last version of PCMODEL/PC from them. Thank you in advance. Nivan Bezerra Jr. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Nivan Bezerra da Costa Junior Fone: (081) 271-8440 Universidade Federal de Pernambuco Fax: (081) 271-8442 Centro de Ciencias Exatas e da natureza Departamento de Quimica Fundamental E-mail: Cidade Universitaria HEPNET: NPD1(47909)::21nbcj 50739 - Recife - PE INTERNET: nivan@vaxdqf.ufpe.br 21nbcj@npd1.ufpe.br ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From 100012.1163@CompuServe.COM Mon Aug 19 09:37:16 1993 Date: 19 Aug 93 13:37:16 EDT From: "100012.1163@compuserve.com Rainer Stumpe" <100012.1163@compuserve.com> To: Subject: Re: Teaching Comp Chem Message-Id: <930819173716_100012.1163_BHB64-2@CompuServe.COM> To: >internet:chemistry@ccl.net Dear Fellow Netters, There have been suggestions for programs to used in teaching computational Chemistry. I think MOBY would be the software to use for an introductory course. MOBY 1.5 is a commercial program distributed by Springer-Verlag. MOBY has been written by a computational organic chemist - so it has everything one would look for. It reads structures and allows to superimpose them - even displaying the distances of centers that do not match. It imports many file formats and also allows for defining new once - the only limitation is that all information related to a center has to be in one line. Output format from many standard programms can be read into MOBY. MOBY has a steep discount for multiple copy orders; if you order 10 copies the price per copy is equal to popular game software. MOBY is a molecular modelling program for IBM-PC-compatible personal computers. MOBY offers an extensive range of modelling functions: - Display of up to 2000 centers - Fast 3D graphics - Independent manipulation of freely-definable fragments - Structure comparison - Property comparison - Force field calculations on up to 150 centers interacting with up to 2000 other centers - Geometry optimization - Conformational analysis - Molecular dynamics simulation - Extensive tools for the energy analysis of structures - Quantum chemical calculations based on the semi-empirical MNDO and AM1 methods; HMO calculations. - Display of: - IR spectra and normal coordinates - UV/Visible spectra - Molecular orbitals - Isopotential surfaces for electrostatic potentials - Freely-definable format for reading non-MOBY geometry data - Library of important structures and their geometries - Construction and maintenance of an individual structure library - On-line help - PROTOCOL mode for recording a program session - DEMO mode for re-running a previously recorded program session This latest version, MOBY 1.5, is for IBM-PC-compatible personal computers with the following minimum specifications: - 640 kb random access memory (530 kb free) - 80x87 arithmetic coprocessor - graphics adapter: Hercules, EGA, or VGA (1024x768 maximum) - a mouse and - a hard disk are strongly recommended running under MS-DOS version 2.0 or later. Since MOBY requires 530 kB of random access memory to be free, MS-DOS Version 4.0 is not a good choice; MS-DOS 5.0 is strongly prefered. A free interactive demo availbale for download: >from our server. Just send the commands: get /chemistry/mobydemo.exe get /chemistry/manualps.exe to: SVSERV@VAX.NTP.SPRINGER.DE via FTP by the following procedure: ftp benny.bsc.mass.edu or ftp 134.241.41.5 anonymous your_email_address cd pub cd moby binary get mobyread.me get mobydemo.exe get manualps.exe quit Dr. Chipman is using MOBY for educational purposes and he has agreed to share his experiences. E-mail: CHIPMAN@TOPCAT.bsc.mass.edu Yours Sincerely Dr. Rainer Stumpe Chemistry Editorial Springer-Verlag Tiergartenstr. 17 D(W)-6900 Heidelberg Phone: +49-(0)6221-48 73 10 Fax: +49-(0)6221-41 39 82 INTERNET:stumpe@spint.compuserve.com From kim@sfu.ca Thu Aug 19 05:28:39 1993 From: kim@sfu.ca Message-Id: <9308191928.AA02062@hope.sfu.ca> Subject: Assignment of Vibration Mode from Gaussian type Calculation To: chemistry@ccl.net Date: Thu, 19 Aug 93 12:28:39 PDT Dear Netters: I am trying to analyse normal mode of vibrations from Gaussian 92 (or MOPAC or MM3) output files (i.e, C-H sym Stretching, C-O-C bending,... etc). Since my molecules are pretty large to analyse, I would like to know if there are any programs which can do this atomatically. I am using XMol right now, but it is not easy to analyse more than 100 normal mode of vibrations. Thank you in advance. Dr. Chan Kyung Kim Department of Chemistry Simon Fraser University Burnaby, B.C. V5A 1S6 Canada e-mail : kim@sfu.ca From rbw@msc.edu Thu Aug 19 10:47:29 1993 Date: Thu, 19 Aug 93 15:47:29 -0500 From: rbw@msc.edu (Richard Walsh) Message-Id: <9308192047.AA11982@uh.msc.edu> To: chemistry@ccl.net, m10!frisch@uunet.uu.net Subject: Re: Gaussian 92 and the SGI Challenge > Just for the record, the current revision of Gaussian 92 (E.2) does run on > the SGI challenge machines. People with early revisions of G92 may need get > a new makefile or an update to the current revision (E.2). > > Mike Frisch Do you mean "Challenge", "Power Challenge (TFP chip)", or both? I had not heard that there were "Power Challenge" boxes available to regular type customers at this moment. Of course that does not preclude the possibility that G92 runs on them ... just checking. Thanks, Richard Walsh Minnesota Supercomputer Center From m10!frisch@uunet.UU.NET Thu Aug 19 13:51:30 1993 Message-Id: <9308192154.AA05371@relay2.UU.NET> Date: Thu, 19 Aug 93 17:51:30 EDT From: m10!frisch@uunet.uu.net (Michael Frisch) Subject: Gaussian 92 and the SGI Challenge To: chemistry@ccl.net > Just for the record, the current revision of Gaussian 92 (E.2) does run on > the SGI challenge machines. People with early revisions of G92 may need get > a new makefile or an update to the current revision (E.2). > > Mike Frisch Do you mean "Challenge", "Power Challenge (TFP chip)", or both? I had not heard that there were "Power Challenge" boxes available to regular type customers at this moment. Of course that does not preclude the possibility that G92 runs on them ... just checking. Thanks, Richard Walsh Minnesota Supercomputer Center Someone from SGI may have to fill in the proper names. Thanks to the helpful people at SGI, I have a box indicated on the bill of materials as a "Challenge L", with 100 MHz R4400's, which runs Gaussian 92 quite nicely. There are Gaussian customers with the same model. In general, Roberto Gomperts at SGI has been careful to ensure that Gaussian runs on new SGI machines as soon as possible, usually by the time they begin shipping to customers. Mike Frisch ------- From bogdald@hubcap.clemson.edu Thu Aug 19 18:28:11 1993 Date: Thu, 19 Aug 1993 22:28:11 -0400 (EDT) From: dariusz bogdal Subject: Transfering 2D-NMR data Bruker-SGI-Felix To: chemistry@ccl.net Message-Id: Hello Netters, I am looking for a guru and couple his suggestions how to transfer 2D-NMR data from Bruker AC300 machine to SGI, so that I could obtain them in matrix form and run under Felix. Thanks in advance. Darek Bogdal bogdald@hubcap.clemson.edu