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Energies 2013, 6(6), 3072-3081; doi:10.3390/en6063072

Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

The SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland
Received: 28 March 2013 / Revised: 31 May 2013 / Accepted: 14 June 2013 / Published: 20 June 2013
(This article belongs to the Special Issue Natural Gas Hydrate)
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Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation of methane hydrates, using systems consisting of several million particles, on a variety of Blue Gene/L, P and Q platforms. It was found that the newer Blue Gene/Q platform offers attractive performance for massively-parallel simulation.
Keywords: hydrate; Blue Gene; molecular dynamics hydrate; Blue Gene; molecular dynamics
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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English, N.J. Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms. Energies 2013, 6, 3072-3081.

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