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- W2807932215 abstract "We adapt population annealing, a simulation scheme originating from Monte Carlo simulations, to all-atom molecular dynamics simulations. We demonstrate its excellent performance in computer simulations of biopolymers by investigating the folding of the penta-peptide met-enkephalin, a common test protein. The method is compared to the well established parallel tempering approach of accelerating simulations, and it is found to yield a similar broadening of the accessible configuration space compared to canonical simulations. In contrast to parallel tempering, however, population annealing scales to a nearly arbitrary number of parallel processors and it is thus able to tap into the massively parallel computing power available in petaflop and future exaflop machines." @default.
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- W2807932215 date "2018-06-15" @default.
- W2807932215 modified "2023-09-27" @default.
- W2807932215 title "Population Annealing for Molecular Dynamics Simulations of Biopolymers." @default.
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