Timescales for convergence in all-atom molecular dynamics simulations of hydrated amorphous xylan.
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DOI: 10.1016/j.carbpol.2022.119263
Abstract: Atomistic molecular dynamics simulation is an important complement to experimental techniques for investigating properties of hydrated carbohydrate polymers at the molecular scale. A critical problem is to determine whether or not a simulation has converged… read more here.
Keywords: timescales convergence; simulations hydrated; dynamics simulations; molecular dynamics ... See more keywords