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Quantification of sampling uncertainty for molecular dynamics simulation: Time-dependent diffusion coefficient in simple fluids.
Changho Kim
Oleg Borodin
George E. Karniadakis
Published in:
J. Comput. Phys. (2015)
Keyphrases
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molecular dynamics
molecular dynamics simulations
fluid flow
diffusion coefficient
protein folding
scientific data
diffusion process
high performance computing
computational fluid dynamics
image processing
dynamical systems
numerical simulations