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Generalized Scalable Multiple Copy Algorithms for Molecular Dynamics Simulations in NAMD

Computational methodologies that couple the dynamical evolution of a set of replicated copies of a system of interest offer powerful and flexible approaches to characterize complex molecular processes. Such multiple copy algorithms (MCAs) can be used to enhance sampling, compute reversible work and...

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Bibliografiset tiedot
Päätekijät: Jiang, Wei, Phillips, James C., Huang, Lei, Fajer, Mikolai, Meng, Yilin, Gumbart, James C., Luo, Yun, Schulten, Klaus, Roux, Benoît
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: 2014
Aiheet:
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC4059768/
https://ncbi.nlm.nih.gov/pubmed/24944348
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cpc.2013.12.014
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