Timescales for convergence in all-atom molecular dynamics simulations of hydrated amorphous xylan.

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 to thermal equilibrium before data collection can begin. In this work, simulations of xylan oligomers starting from random configurations at different levels of hydration are performed.