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." <jwcnmr@watson.ibm.com>
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: <bross@sovam.com>
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 <ramon@ce.ifisicam.unam.mx>
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 <erin@rani.chem.yale.edu>
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