Parallel computing in computational chemistry : 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
著者
書誌事項
Parallel computing in computational chemistry : 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
（ACS symposium series, 592）
American Chemical Society, 1995
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注記
Includes bibliographical references and indexes
内容説明・目次
内容説明
Developed from a symposium sponsored by the Division of Computers in Chemistry at the 207th National Meeting of the American Chemical Society held in San Diego, California, March 13-17, 1994, this study provides a comprehensive introduction to parallel computing, and an up-to-date survey of parallel molecular dynamics. It describes how to modify the molecular dynamics software to run on parallel computers, and provides an overview of applications of parallel computing in computational chemistry. It also describes the latest software technologies for parallel computing applied to chemistry.
目次
- Parallel computing, Timothy G. Mattson
- parallel implementation of the electronic structure code GAMESS, Theresa L. Windus et al
- applications of parallel GAMESS, Kim K. Baldridge et al
- object-oriented implementation of parallel ab initio programs, C.L. Janssen et al
- ab initio quantum chemistry on a workstation cluster, David P. Turner et al
- the parallelization of a general ab initio multireference configuration interaction program - the COLUMBUS program system, Hans Lischka et al
- parallel calculation of electron-transfer and resonance matrix elements of Hartree-Fock and generalized valence bond wave functions, Erik P. Bierwagen et al
- 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 et al
- classical and quantum molecular dynamics simulation on distributed-memory massively parallel computers, Zhiming Li et al
- biomolecular structure prediction using the double-iterated Kalman filter and neural networks, James A. Lupo et al.
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