367 citations · 1.4k across the 12 of their papers we have counts for
9 papers · 1 filter
Quantitative Study of Polymer Dynamics Through Hierarchical Multi-scale Dynamic Simulations
Vagelis A. Harmandaris, Kurt Kremer
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations…
Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
Christoph Junghans, Matej Praprotnik, Kurt Kremer
We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat act…
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 Simulation of Liquid Water
Matej Praprotnik, Luigi Delle Site, Kurt Kremer +2
We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom rep…
Polyelectrolyte Multilayering on a Charged Sphere
Rene Messina, Christian Holm, Kurt Kremer
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes onto a charged spherical surface is investigated by means of Monte Carlo simulations in a fashion whi…
Computer Simulations of charged systems
C. Holm, K. Kremer
In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in Soft Matter and Biophysics'', which took place in Les Houches from Oct. 1-13, 2000, we s…