Supercomputers in Chemistry by Peter Lykos and Isaiah Shavitt (Eds.)

By Peter Lykos and Isaiah Shavitt (Eds.)

content material: using vector processors in quantum chemistry : adventure within the uk / Martyn F. visitor and Stephen Wilson --
the tutorial machine assets in Japan and their contributions to theoretical chemistry / Katsunori Hijikata --
Supercomputer requisites for theoretical chemistry / Robert B. Walker, P. Jeffrey Hay, and Harold W. Galbraith --
the mixing of chemical fee equations on a vector computing device / Theodore R. younger and Marie C. Flanigan --
using a high-speed vector processor computer for chemical kinetic sensitivity research / David Edelson, Linda C. Kaufman, and Daniel D. Warner --
The impression of buoyancy at the thermal ignition of carbon monoxide / Walter W. Jones --
Supercomputers and the matter of natural synthesis / Malcolm Bersohn --
desktop equipment of molecular constitution elucidation from unknown mass spectra / In Ki Mun and Fred W. McLafferty --
The relative performances of a number of clinical pcs for a liquid molecular dynamics simulation / D.M. Ceperley --
the necessity for supercomputers in time-dependent polymer simulations / Marvin Bishop, David Ceperley, H.L. Frisch, and M.H. Kalos --
purposes of large-scale pcs and special effects : investigations of organic macromolecular constitution, functionality, and evolution / Arthur M. Lesk and Karl D. Hardman --
computing device simulation of biomolecular platforms / P. Dauber, Murray Goodman, A.T. Hagler, D. Osguthorpe, R. Sharon, and P. Stern --
A micro vector processor for molecular mechanics calculations / David N.J. White --
Programming language for supercomputers / Richard L. Lozes --
The complicated versatile processor, array structure / Bruce Colton.

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Phys. Letts. (1972) 15, 153. 10. , Comput. Phys. Comm. (1978) 14, 71. 11. , Comput. Phys. Comm. (1978)14,81. 12. , Comput. Phys. Comm. (1978) 14, 91. 13. , 1978, Daresbury Laboratory Technical Memorandum DL/SRF/TM 13. 14. , Comp. Phys. Comm. (1979)17,47. 15. , 1978, Daresbury Laboratory Technical Memorandum DL/SRF/TM 15. 16. F. , Chem. Phys. Letts. (1980) in press. 17. F. Guest and S. Wilson, SERC Daresbury Laboratory. 18. , J. Comp. Phys. (1978) 27, 161. F. T. Sutcliffe and A. Veillard, REIDEL (Dordrecht), p347.

Since t h e v e n d o r s a r e most s e r i o u s l y p e r s u i n g v e c t r o z a t i o n , h o w e v e r , e x c e l l e n t p r o d u c t s w i l l be o f f e r e d v e r y s o o n . ; ACS Symposium Series; American Chemical Society: Washington, DC, 1981. 2. ch002 C o n s e q u e n t l y , we must h a v e o u r p a c k a g e p r o g r a m s p r e p a r e d for vectorization. I s t h i s a l a i s s e z - f a i r e "business o f u s e r s ? Or i s t h i s t o b e done b y v e n d o r s ? I t i s a waste o f time f o r s e v e r a l u s e r s t o r e v i s e t h e programs i n d e p e n d e n t l y .

Molec. Phys. (1979) 12, L657; ibid, (1980)13,1505. 40. , Chem. Phys. Lett. (1980) 72, 49. 41. , Chem. Phys. Lett. (1980) in press). 42. , J. Chem. Phys. (1980) 63, 2163. 43. , J. Chem. Phys. (1978) 69, 3787. 44. , Chem. Phys. Lett. (1978) 57, 421. 45. , Wilson, S. , Int. J. Quant. Chem. (1978)14,635. 46. , Chem. Phys. Lett. (1979) 63, 367. 47. , J. Chem. Phys. (1980) 72, 2159. 48. , Methods in Computational Physics (1963) 2. 49. , Theoret. chim. Acta. (1979) 52, 231. 50. , J. Chem. Phys. (1979) 71, 3951.

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