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High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD
Incorporating the influence of induced polarization in large-scale atomistic molecular dynamics (MD) simulations is a critical challenge in the progress toward computations of increased accuracy. One computationally efficient treatment is based on the classical Drude oscillator in which an auxiliary...
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| Hoofdauteurs: | , , , , , |
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| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
2011
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3092300/ https://ncbi.nlm.nih.gov/pubmed/21572567 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jz101461d |
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