We 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. We show that our approach correctly reproduces the static and dynamic properties of the polymer chain and surrounding solvent.
@article{arxiv.cond-mat/0701209,
title = {A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation},
author = {Matej Praprotnik and Luigi Delle Site and Kurt Kremer},
journal= {arXiv preprint arXiv:cond-mat/0701209},
year = {2007}
}