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A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
Matej Praprotnik, Luigi Delle Site, Kurt Kremer
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…
Adaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly
Matej Praprotnik, Luigi Delle Site, Kurt Kremer
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular syst…
Flow boundary conditions for chain-end adsorbing polymer blends
X. Zhou, D. Andrienko, L. Delle Site +1
Using the phenol-terminated polycarbonate blend as an example, we demonstrate that the hydrodynamic boundary conditions for a flow of an adsorbing polymer melt are extremely sensit…