A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation

Abstract

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.

9 pages, 6 figures, 6 tables

References in corpus (4)

• Adaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly
• Simulation of a Single Polymer Chain in Solution by Combining Lattice Boltzmann and Molecular Dynamics
• Multiscale modelling of liquids with molecular specificity
• Adaptive molecular resolution via a continuous change of the phase space dimensionality

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