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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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OOPSE: an object-oriented parallel simulation engine for molecular dynamics

Matthew A Meineke1, Charles F Vardeman, Teng Lin

  • 1Department of Chemistry and Biochemistry, University of Notre Dame, 251 Nieuwland Science Hall, Notre Dame, Indiana 46556-5670, USA.

Journal of Computational Chemistry
|December 23, 2004
PubMed

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