Generalized Scalable Multiple Copy Algorithms for Biological Molecular Dynamics Simulations in NAMD
نویسندگان
چکیده
منابع مشابه
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 free energies, as well as refine transition pathways. Widely used examples of MCAs include temper...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2014
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2013.11.2316