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9780841231665

Parallel Computing in Computational Chemistry

by
  • ISBN13:

    9780841231665

  • ISBN10:

    0841231664

  • Format: Hardcover
  • Copyright: 1995-05-05
  • Publisher: American Chemical Society
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List Price: $26.61

Summary

Provides a comprehensive introduction to parallel computing and an up-to-date review of parallel molecular dynamics. Describes how to modify molecular dynamics software to run on parallel computers. Provides an overview of applications of parallel computing in computational chemistry. Examines the latest software technologies for parallel computing applied to chemistry. Offers both a survey and a detailed hands-on guide to using parallel computing for chemical problems.

Table of Contents

Parallel Computing
Parallel Implementation of the Electronic Structure Code GAMESS
Applications of Parallel GAMESS
Object-Oriented Implementation of Parallel Ab Initio Programs
Ab Initio Quantum Chemistry on a Workstation Cluster
The Parallelization of a General Ab Initio Multireference Configuration Interaction Program: The COLUMBUS Program System
Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree-Fock and Generalized Valence Bond Wave Functions
Promises and Perils of Parallel Semiempirical Quantum Methods
Parallel Molecular Dynamics Algorithms for Simulation of Molecular Systems
Portable Molecular Dynamics Software for Parallel Computing
Advanced Algorithms for Molecular Dynamics Simulation: The Program PMD
Parallelization of Poisson-Boltzmann and Brownian Dynamics Calculations
Classical and Quantum Molecular Dynamics Simulation on Distributed-Memory Massively Parallel Computers
Biomolecular Structure Prediction Using the Double-Iterated Kalman Filter and Neural Networks
Table of Contents provided by Publisher. All Rights Reserved.

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