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A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation

Matej Praprotnik·Luigi Delle Site·Kurt Kremer
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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.

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Matej Praprotnik, Luigi Delle Site, Kurt Kremer. 2007-01-10. A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation. https://doi.org/10.1063/1.2714540

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