430 citations · 1.5k across the 27 of their papers we have counts for
5 papers · 1 filter
Classical-path integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling
A. B. Poma, L. Delle Site
Simulations that couple different classical molecular models in an adaptive way by changing the number of degrees of freedom on the fly, are available within reasonably consistent…
Modeling Diffusive Dynamics in Adaptive Resolution Simulation of Liquid Water
Silvina Matysiak, Cecilia Clementi, Matej Praprotnik +2
We present a dual-resolution molecular dynamics (MD) simulation of liquid water employing a recently introduced Adaptive Resolution Scheme (AdResS). The spatially adaptive molecula…
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…