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Revisiting Molecular Dynamics on a CPU/GPU system: Water Kernel and SHAKE Parallelization
We report Graphics Processing Unit (GPU) and Open-MP parallel implementations of water-specific force calculations and of bond constraints for use in Molecular Dynamics simulations. We focus on a typical laboratory computing-environment in which a CPU with a few cores is attached to a GPU. We discus...
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| Auteurs principaux: | , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2012
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3524996/ https://ncbi.nlm.nih.gov/pubmed/23264758 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300324k |
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