From B_DUKE@DARWIN.NTU.EDU.AU Tue Aug 17 15:21:15 1993 Date: Tue, 17 Aug 1993 15:21:15 GMT From: B_DUKE@DARWIN.NTU.EDU.AU (Brian Duke) Message-Id: <930817152115.10c85@DARWIN.NTU.EDU.AU> Subject: Re" Queuing systems. To: CHEMISTRY@ccl.net In a recent post, there was a summary of responses to a question on queuing systems. I was noted as just getting NQS going on a IBM RISC 6000. Well, since then I have got it properly configered and it runs well. I had some difficulties compiling it as I summarised to the list the other day, but now it is running fine. It is certainly better than using the bsh pseudo-printer queue or the batch command. Both of these have been discussed recently on the net. It is worth the overhead on disk space. Regards, Brian. Brian Salter-Duke (Brian Duke) School of Chemistry and Earth Sciences, Northern Territory University GPO Box 40146, Casuarina, NT 0811, Australia. Phone 089-466702 FAX 089-410460 E-mail B_DUKE@DARWIN.NTU.EDU.AU From henk@qsar.ritox.dgk.ruu.nl Tue Aug 17 03:12:31 1993 Date: Tue, 17 Aug 1993 09:09:16 MET From: henk@qsar.ritox.dgk.ruu.nl To: chemistry@ccl.net Message-Id: <00971266.A61C5D71.3705@qsar.ritox.dgk.ruu.nl> Subject: sci.chem shenkin@still3.chem.columbia.edu (Peter Shenkin) writes: [...] >Also, a scan of sci.chem on Usenet ought to give you an idea >why "real" chemists might prefer something else.... (Unless >it's improved lately -- it's been years since I unsubscribed.) Hey, I *like* to scan through sci.chem's miscellaneous offerings, in addition to being subscribed to this mailing list. Does this imply that I'm not a "real" chemist ? :^) Henk Verhaar - henk@qsar.ritox.dgk.ruu.nl Research Institute of Toxicology - Utrecht University, the Netherlands From jwcnmr@watson.ibm.com Tue Aug 17 03:37:38 1993 Message-Id: <9308171239.AA0291@FLAHDO.watson.ibm.com> Date: Tue, 17 Aug 93 08:37:38 EST From: "James W. Cooper, Ph.D." To: chemistry@ccl.net Subject: Computational Steering Since my scan of Chemical Abstracts was not very fruitful, I'd appreciate hearing from those of you engaged in computational steering, or references to published articles on the subject James W. Cooper Manager of Programming and Scientific Solutions We're not opening old Windows, we're opening new doors: to Fibber McGee's Closet! From CHAMANKHAH@sask.usask.ca Mon Aug 16 18:04:18 1993 Date: Tue, 17 Aug 1993 00:04:18 -0600 (CST) From: CHAMANKHAH@sask.usask.ca Subject: MOLECULAR MODELING PROGRAMS SPECIALLY "HYPERCHEM" To: CHEMISTRY@ccl.net Message-Id: <01H1TYDDP16Q8WW2YK@SKYCAT.USask.CA> Hi everybody; This is my first mail and request in this discussion group. I am a graduate student in medicinal chemistry and am interested in molecular modeling programs and applications in drug design. Recently we purchased one of the PC-based programs called "Hyperchem". I'd like to ask if anyone has worked with this program and if yes how does he/she evaluate it? Thanks in advance for your attention. Yours truly From COVICKLA@CNSVAX.UWEC.EDU Sat Aug 17 05:40:49 1993 Date: 17 Aug 1993 11:40:49 -0600 (CST) From: COVICKLA@CNSVAX.UWEC.EDU Subject: computational chemistry text To: chemistry@ccl.net Message-Id: <01H1UMJL4I5E000UVX@CNSVAX.UWEC.EDU> Could someone please give me some suggestions for an introductory computational chemistry text that may be appropriate for undergraduates? Thanks in advance for any help Larry Covick From ipcakc@vigyan.ernet.in Sat Aug 17 15:36:15 1993 To: CHEMISTRY@ccl.net Subject: HNO L-J parameter Date: 17 Aug 93 20:36:15 EST (Tue) From: ipcakc@vigyan.iisc.ernet.in Message-Id: <9308172036.AA01132@vigyan.iisc.ernet.in> Hi netters, Can anybody give me the Lennard-Jones parameters for H-N-O molecule? I mean epcilon/k amd sigma. D. Sengupta. IISc bangalore ipcakc@ipc.iisc.ernet.in INDIA From raman@bioc01.uthscsa.edu Tue Aug 17 07:21:18 1993 From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9308171721.AA17477@bioc01.uthscsa.edu> Subject: computational steering To: jwcnmr@watson.ibm.com Date: Tue, 17 Aug 1993 12:21:18 -0500 (CDT) Jim: Here are some of the articles I found, that might interest you! Cheers -raman P.S. Since I am not clear on the context of your request, I am including the complete list! :) *********************************************************************** 1. Judd, M.D. A simple, low-computation peak detection algorithm for the angle-of-arrival spectrum for signal subspace methods. IEEE Transactions on Aerospace and Electronic Systems, Oct. 1992, vol.28, (no.4):1158-63. Abstract available. Pub type: Theoretical or Mathematical. 2. CONFERENCE PAPER Peskin, R.L.; Walther, S.S.; Boubez, T. Computational steering in a distributed computer based user interface system. IN: Artificial Intelligence, Expert Systems and Symbolic Computing. Selected and Revised Papers from the IMACS 13th World Congress. (Artificial Intelligence, Expert Systems and Symbolic Computing. Selected and Revised Papers from the IMACS 13th World Congress, Dublin, Ireland, 22-26 July 1991). Edited by: Houstis, E.N.; Rice, J.R. Amsterdam, Netherlands: North-Holland, 1992. p. 104-13. Abstract available. Pub type: Application; Practical. 3. CONFERENCE PAPER Haber, R.; Bliss, B.; Jablonowski, D.; Jog, C. A distributed environment for run-time visualization and application steering in computational mechanics. (Symposium on High-Performance Computing for Flight Vehicles, Washington, DC, USA, 7-9 Dec. 1992). Computing Systems in Engineering, 1992, vol.3, (no.1-4):501-15. Abstract available. Pub type: Application; Practical. 4. CONFERENCE PAPER Butler, D.M. A new software architecture for parallel computation and visualization. (Symposium on High-Performance Computing for Flight Vehicles, Washington, DC, USA, 7-9 Dec. 1992). Computing Systems in Engineering, 1992, vol.3, (no.1-4):517-20. Abstract available. Pub type: Practical. 5. Turnbull, D.H.; Foster, F.S. Beam steering with pulsed two-dimensional transducer arrays. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, July 1991, vol.38, (no.4):320-33. Abstract available. Pub type: Theoretical or Mathematical; Experimental. 6. Ellis, D.D. Effective vertical beam patterns for ocean acoustic reverberation calculations. IEEE Journal of Oceanic Engineering, April 1991, vol.16, (no.2, pt.1):208-11. Abstract available. Pub type: Theoretical or Mathematical. 7. Vittal, R.V.; Bhat, M.S. An explicit closed-loop guidance for launch vehicles. Acta Astronautica, March 1991, vol.25, (no.3):119-29. Abstract available. Pub type: Application. 8. Peskin, R.L.; Walther, S.S.; Froncioni, A.M.; Boubez, T.I. Interactive quantitative visualization. IBM Journal of Research and Development, Jan.-March 1991, vol.35, (no.1-2):205-26. Abstract available. Pub type: Practical. 9. CONFERENCE PAPER Peck, A.; Breul, H. Vehicle path planning via dual world representations. (Mobile Robots V, Boston, MA, USA, 8-9 Nov. 1990). Proceedings of the SPIE - The International Society for Optical Engineering, 1991, vol.1388:30-8. Abstract available. Pub type: Practical. 10. CONFERENCE PAPER Marshall, R.; Kempf, J.; Dyer, S.; Chieh-Cheng Yen. Visualization methods and simulation steering for a 3D turbulence model of Lake Erie. (1990 Symposium on Interactive 3D Graphics, Snowbird, UT, USA, 25-28 March 1990). Computer Graphics, March 1990, vol.24, (no.2):89-97. Abstract available. Pub type: Practical. 11. Meyer, D.G. On finding the minimum possible peak value of multi-input infinite-horizon steering controls. IEEE Transactions on Automatic Control, Feb. 1990, vol.35, (no.2):243-6. Abstract available. Pub type: Theoretical or Mathematical. 12. Shenghua Shi; Rabitz, H. Quantum mechanical optimal control of physical observables in microsystems. Journal of Chemical Physics, 1 Jan. 1990, vol.92, (no.1):364-76. Abstract available. Pub type: Theoretical or Mathematical. 13. Smith, R.K.; Ulrich, W.; Dietachmayer, G. A numerical study of tropical cyclone motion using a barotropic model. I. The role of vortex asymmetries. Quarterly Journal of the Royal Meteorological Society, Jan. 1990, vol.116, (no.492):337-62. Abstract available. Pub type: Theoretical or Mathematical. 14. CONFERENCE PAPER Swingler, D.N.; Krolik, J. A computationally efficient 'doubly-steered' approximation to the Frost beamformer for use with short observation times. IN: Fifth ASSP Workshop on Spectrum Estimation and Modeling (Cat. No.90TH0331-9). (Fifth ASSP Workshop on Spectrum Estimation and Modeling (Cat. No.90TH0331-9), Rochester, NY, USA, 10-12 Oct. 1990). New York, NY, USA: IEEE, 1990. p. 99-103. Abstract available. Pub type: Theoretical or Mathematical. 15. CONFERENCE PAPER Webster, I.; Mareels, I. Quantisation issues arising in adaptive discrete beamforming problems. IN: Proceedings of Radarcon '90. First Australian Radar Conference. (Proceedings of Radarcon '90. First Australian Radar Conference, Adelaide, SA, Australia, 18-20 April 1990). Salisbury, SA, Australia: Defence Sci. Technol. Organ, 1990. p. 255-61 vol.1. Abstract available. Pub type: Theoretical or Mathematical. 16. CONFERENCE PAPER Basu, A.; Aloimonos, J. Approximate constrained motion planning. IN: Proceedings 1990 IEEE International Conference on Robotics and Automation (Cat. No.90CH2876-1). (Proceedings 1990 IEEE International Conference on Robotics and Automation (Cat. No.90CH2876-1), Cincinnati, OH, USA, 13-18 May 1990). Los Alamitos, CA, USA: IEEE Comput. Soc. Press, 1990. p. 1833-8 vol.3. Abstract available. Pub type: Theoretical or Mathematical. 17. Peskin, R.L.; Walther, S.S.; Froncioni, A.M. Smalltalk-the next generation scientific computing interface?. Mathematics and Computers in Simulation, Oct. 1989, vol.31, (no.4-5):371-81. Abstract available. Pub type: Theoretical or Mathematical. 18. Ko, C.C.; Quek, T.S.; Ser, W. A simple fast algorithm for null steering adaptive arrays. Signal Processing, Sept. 1989, vol.18, (no.1):55-62. Abstract available. Pub type: Theoretical or Mathematical. 19. Cetin, A.E.; Ansari, R. Digital interpolation beamforming using recursive filters. Journal of the Acoustical Society of America, Jan. 1989, vol.85, (no.1):493-5. Abstract available. Pub type: Theoretical or Mathematical. 20. Tamma, K.K.; Kong C. Saw. Hierarchical p-version finite elements and adaptive a posteriori computational formulations for two-dimensional thermal analysis. Computers and Structures, 1989, vol.32, (no.5):1183-94. Abstract available. Pub type: Practical; Theoretical or Mathematical. 21. CONFERENCE PAPER Turnbull, D.H.; Foster, F.S. Theoretical steered beam profiles from a two-dimensional transducer array. IN: IEEE 1989 Ultrasonics Symposium Proceedings (Cat. No.89CH2791-2). (IEEE 1989 Ultrasonics Symposium Proceedings (Cat. No.89CH2791-2), Montreal, Que., Canada, 3-6 Oct. 1989). New York, NY, USA: IEEE, 1989. p. 699-704 vol.2. Abstract available. Pub type: Theoretical or Mathematical. 22. CONFERENCE PAPER Feng, D.; Krogh, B.H. A robust satisficing feedback strategy for autonomous navigation. IN: Proceedings. IEEE International Symposium on Intelligent Control 1989 (Cat. No.89TH0282-4). (Proceedings. IEEE International Symposium on Intelligent Control 1989 (Cat. No.89TH0282-4), Albany, NY, USA, 25-26 Sept. 1989). Washington, DC, USA: IEEE Comput. Soc. Press, 1989. p. 379-84. Abstract available. Pub type: Practical. 23. CONFERENCE PAPER Bancroft, G.; Plessel, T.; Merritt, F.; Watson, V. Tools for 3D scientific visualization in computational aerodynamics at NASA Ames Research Center. (Three-Dimensional Visualization and Display Technologies, Los Angeles, CA, USA, 18-20 Jan. 1989). Proceedings of the SPIE - The International Society for Optical Engineering, 1989, vol.1083:161-72. Abstract available. Pub type: Practical. 24. CONFERENCE PAPER Wilfong, G. Shortest paths for autonomous vehicles. IN: Proceedings. 1989 IEEE International Conference on Robotics and Automation (Cat. No.89CH2750-8). (Proceedings. 1989 IEEE International Conference on Robotics and Automation (Cat. No.89CH2750-8), Scottsdale, AZ, USA, 14-19 May 1989). Washington, DC, USA: IEEE Comput. Soc. Press, 1989. p. 15-20 vol.1. Abstract available. Pub type: Theoretical or Mathematical. -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry craman@launchpad.unc.edu UTHSCSA 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From bross@sovam.com Tue Aug 17 16:31:48 1993 From: Date: Tue, 17 Aug 1993 22:31:48 MDT To: chemistry@ccl.net Subject: sci.chem Message-Id: <9308172231.aa04260@scylla.sovam.com> My favorite criticism of sci.chem (or sci.physics - I forget) was, the person was tired of seeing discussions about whether a truck is heavier with a chicken sitting in it or with a chicken flying in it. Not to criticise anyone: I just think the characterization is good satire. Bill Ross From ramon@ce.ifisicam.unam.mx Tue Aug 17 10:44:15 1993 Message-Id: <199308172144.AA08056@oscsunb.ccl.net> From: Ramon Garduno Subject: Seeking words of wisdom To: chemistry@ccl.net (POST MSGS) Date: Tue, 17 Aug 93 15:44:15 CDT Dear Netters: In our department we have, out of a sudden, an important amont of $$ to expend in computer gadgets. I am wondering what a good investment could be. That is, we have words that a mini-CRAY is in the market, and that HP-750 workstations can give about half the speed of a real CRAY ( that is when one works on the programming ). I am requesting opinions as to which one of this can be more suitable for computational chemistry work, which includes GAUSSIAN 92, MOPAC, Molecular Dynamics and other goodies. I would like to hear also about their price/performance data (if available) and the cost of maintainance as well. Obviously, if the mini-CRAY is very expensive we would go for several HP's. Looking forward to your comments. Cheers, -- ________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA, UNAM || bitnet: rgard@unamvm1 Lab. de Cuernavaca || email: ramon@ifisicam.unam.mx Apdo. Postal 139-B || 62191 Cuernavaca, Morelos || FAX: (73)173077 MEXICO || (73)111603 ______________________________ EOF _____________________________________ From jle@world.std.com Tue Aug 17 15:36:13 1993 Date: Tue, 17 Aug 1993 19:36:13 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199308172336.AA10695@world.std.com> To: chemistry@ccl.net Subject: Help need synchronizing I/O to standard out on RS/6000 Not knowing who to contact at IBM anymore, I'll ask the net for advice... I'm working with a collection of codes that combine C and F77 routines. When the code's run from the terminal, the I/O comes out in the correct order. When the code's redirected into an output file, the F77 output preceeds the C output - suggesting there's two buffers involved and that I have a sync issue. There are flush commands to dump buffers on non-IBM machines, but I need to get the AIX magic... With the appropriate flush mechanism, the output won't look like a card deck that's been dropped and gathered together :-) Joe Leonard jle@world.std.com P.S. My metaphors really date me, huh? From erin@rani.chem.yale.edu Tue Aug 17 17:20:42 1993 From: Erin Duffy Message-Id: <9308180120.AA02618@rani.chem.yale.edu> Subject: parms To: CHEMISTRY@ccl.net Date: Tue, 17 Aug 93 21:20:42 EDT Hello - Has anyone used the the newest force field released with Amber 4.0 (parm91.dat) successfully for minimization of oligosaccharides ? If available, references would be helpful. Please reply directly to me: erin@rani.chem.yale.edu. Thank you in advance. - Erin Duffy