Parallel atomistic simulations

DOI10.1016/S0010-4655(00)00050-3zbMATH Open1006.81566OpenAlexW1973687577MaRDI QIDQ1578151FDOQ1578151

Authors: Grant S. Heffelfinger 

Publication date: 16 March 2003

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(00)00050-3

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zbMATH Keywords

protein structuregrand canonicalbonded as well as non-bonded (and charged) interactionsGibbs ensemble Monte Carlomodified Markov chain

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Cited In (21)

• Structure of Supercritical Fluid Krypton at Small Scattering Angle Using Parallel Molecular Dynamics Simulation
• Classical molecular simulations of complex, industrially-important systems on the Intel Paragon
• Atomistic simulations on scalar and vector computers
• High-performance large-scale atomistic simulation of thin films deposition
• Monte Carlo simulation on transputer arrays
• A cell multipole based domain decomposition algorithm for molecular dynamics simulation of systems of arbitrary shape
• Parallel hybrid particle/finite volume algorithm for transported PDF methods employing sub-time stepping
• Parallel algorithms for molecular dynamics with induction forces
• Markov chain algorithms for canonical ensemble simulation
• Efficiency of linked cell algorithms
• Point-centered domain decomposition for parallel molecular dynamics simulation
• Zonal methods for the parallel execution of range-limited \(N\)-body simulations
• Parallelized event chain algorithm for dense hard sphere and polymer systems
• Event-driven molecular dynamics in parallel.
• The Metropolis Monte Carlo method with CUDA enabled graphic processing units
• Sampling of conformation space in torsion angle dynamics calculations
• Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations
• Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors
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• An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations
• Overcoming artificial spatial correlations in simulations of superstructure domain growth with parallel Monte Carlo algorithms

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