عنوان

Parallel computing in computational chemistry :

0841231664

9780841231665

dltt

Parallel computing in computational chemistry :

[Book]

developed from a symposium sponsored by the Division of Computers in Chemistry at the 207th National Meeting of the American Chemical Society, San Diego, California, March 13-17, 1994 /

Timothy G. Mattson, editor

viii, 222 pages :

illustrations ;

24 cm

ACS symposium series ;

592

Includes bibliographical references and indexes

Parallel computing / Timothy G. Mattson -- Parallel implementation of the electronic structure code GAMESS / Theresa L. Windus, Michael W. Schmidt, and Mark S. Gordon -- Applications of parallel GAMESS / Kim K. Baldridge, Mark S. Gordon, Jan H. Jensen, Nikita Matsunaga, Michael W. Schmidt, Theresa L. Windus, Jerry A. Boatz, and Thomas R. Cundari -- Object-oriented implementation of parallel ab initio programs / C.L. Janssen, E.T. Seidl, and M.E. Colvin -- Ab initio quantum chemistry on a workstation cluster / David P. Turner, Gary W. Trucks, and Michael J. Frisch -- The parallelization of a general ab initio multireference configuration interaction program : the COLUMBUS program system / Hans Lischka, Holger Dachsel, Ron Shepard, and Robert J. Harrison -- Parallel calculation of electron-transfer and resonance matrix elements of Hartree-Fock and generalized valence bond wave functions / Erik P. Bierwagen, Terry R. Coley, and William A. Goddard, III -- Promises and perils of parallel semiempirical quantum methods / Kim K. Baldridge -- Parallel molecular dynamics algorithms for simulation of molecular systems / Steve Plimpton and Bruce Hendrickson -- Portable molecular dynamics software for parallel computing / Timothy G. Mattson and Ganesan Ravishanker -- Advanced algorithms for molecular dynamics simulation : the program PMD / Andreas Windemuth -- Parallelization of Poisson-Boltzmann and Brownian dynamics calculations / Andrew Ilin, Babak Bagheri, L. Ridgway Scott, James M. Briggs, and J. Andrew McCammon -- Classical and quantum molecular dynamics simulation on distributed-memory massively parallel computers / Zhiming Li, R. Benny Gerber, and Craig C. Martens -- Biomolecular structure prediction using the double-iterated Kalman filter and neural networks / James A. Lupo, Ruth Pachter, Steven B. Fairchild, and W. Wade Adams

0

Parallel computing in computational chemistry.

Chemistry-- Data processing, Congresses

Parallel processing (Electronic computers), Congresses

calcul parallèle

Chimie - Informatique

X200

X500

Mattson, Timothy G.,1958-

American Chemical Society., Division of Computers in Chemistry

American Chemical Society., Meeting(207th :1994 :, San Diego, Calif.)

20160712061100.0

[Book]

Y