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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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| Main Authors: | , , , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2014
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| Assuntos: | |
| Acesso em linha: | 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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