By Peter Lykos (Eds.)
content material: CRYSNET : a community for crystallographic computing / T.F. Koetzle, L.C. Andrews, F.C. Bernstein, and H.J. Bernstein --
distant terminal special effects / David L. Beveridge and Elias Guth --
Multiprocessor molecular mechanics / Kent R. Wilson --
Geologic functions of community conferencing : present experiments with the discussion board approach / Jacques Vallee and Gerald Askevold --
A community of real-time mini pcs / William J. Lennon --
a working laptop or computer software for interactive software keep watch over / Paul Day --
Hierarchical minicomputer help as a methodological reduction to the laboratory investigator / R.L. Ashenhurst --
laptop networking at UMR / D.W. Beistel, R.A. Mollenkamp, H.J. Pottinger, J.S. deGood, and J.H. Tracey --
desktop assembled checking out in a wide community : the SOCRATES method / William V. Willis and Oliver J. Seely, Jr. --
The effect of a working laptop or computer community on collage chemistry departments : the Iowa neighborhood community / Warren T. Zemke --
A case heritage in computing device source sharing : ab initio calculations through a handheld remote control / D.G. Hopper, P.J. Fortune, A.C. Wahl, and T.O. Tiernan --
computing device id and interpretation of unknown mass spectra using a working laptop or computer community procedure / R. Venkataraghavan, Gail M. Pesyna, and F.W. McLafferty --
Networking and a collaborative learn group : a case learn utilizing the DENDRAL courses / Raymond E. Carhart, Suzanne M. Johnson, Dennis H. Smith, Bruce G. Buchanan, R. Geoffrey Dromey, and Joshua Lederberg --
Networks for learn sharing / James C. Emery.
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Extra resources for Computer Networking and Chemistry
Sample text
The figure is drawn using R = 10, Ρ = 70, I = 45 and m = 6, and corresponds to force evaluation using an aver age of 6 near neighbors, each of which takes three functional evaluations by table look-up on higher order bits and linear interpolation on lower order bits. Predictor-corrector integration (Adams-Bashforth) of moderate order is assumed. As can be seen, for Ν in the range of hundreds or thousands of atoms, most operations can be handled by the discriminator, freeing the more flexible array processors for force evaluation and integration.
DMA Figure 1. Block diagram of NEWTON. There are six basic subsystems. The Visual and Touch Interfaces provide on-line communication with the user, while the already existing Hierarchical Computer Network, shown in more detail in Figure 5, provides less direct user communication through standard peripherals and also provides network access to other computers on and off campus. The Barrel-Roll Discriminator provides very fast selection of those atoms near enough to each atom to warrant further computation.
A s shown in F i g . 1, the h a r d w a r e to i n t e g r a t e the c o u p l e d d i f f e r e n t i a l equations d i v i d e s into t h r e e p a r t s : the s u p e r v i s o r y p r o c e s s o r , the b a r r e l - r o l l d i s c r i m i n a t o r a n d a set of f l o a t i n g p o i n t processors. a) Supervisory Processor. The s u p e r v i s o r y p r o c e s s o r w i l l be r e s p o n s i b l e f o r s y s t e m s s o f t w a r e , f o r l o a d i n g and i n t e r r o g a t i n g the b a r r e l - r o l l d i s c r i m i n a t o r , f o r c o m p i l i n g and l o a d i n g m i c r o c o d e for the floating point a r r a y p r o c e s s o r s , for l o a d i n g t h e i r d a t a , f o r s u p e r v i s i n g c o m m u n i c a t i o n a m o n g the b a r r e l - r o l l d i s c r i m i n a t o r , the f l o a t i n g p o i n t p r o c e s s o r s , the v i s u a l and t o u c h i n t e r f a c e s and the h i e r a r c h i c a l s y s t e m and its n e t w o r k , a n d f o r c a r r y i n g out o r s u p e r v i s i n g o n - l i n e s u b s i d i a r y c a l c u l a t i o n s b a s e d on the t r a j e c t o r i e s .