The authors report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer’s center of mass with a high level of detail, while a lower coarse-grained resolution is used for the more distant solvent. The high resolution sphere moves with the polymer and freely exchanges molecules with the low resolution region through a transition regime. The solvent molecules change their resolution and number of degrees of freedom on the fly. The authors show that their approach correctly reproduces the static and dynamic properties of the polymer chain and surrounding solvent.
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Note that the definition of given in Eq. (8) is only correct for an infinite simulation box. For a finite box we have to also consider the hydrodynamic interactions with the periodic images. The value of in such a way corrected deviates from the value obtained using formula (8) (Refs. 8 and 29). However, since our aim in the present work is only to compare the properties of the polymer chain from the hybrid simulation with the corresponding ones from the all-atom simulation we here do not take the finite size correction into account and use formula (8) for the definition of .