187 citations · 627 across the 6 of their papers we have counts for
4 papers · 1 filter
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…
Adaptive molecular resolution via a continuous change of the phase space dimensionality
Matej Praprotnik, Kurt Kremer, Luigi Delle Site
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To o…
Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation
Xin Zhou, Yi Jiang, Kurt Kremer +2
We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few function…
Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives
Denis Andrienko, Valentina Marcon, Kurt Kremer
Using atomistic molecular dynamics simulations we study solid and liquid crystalline columnar discotic phases formed by alkyl-substituted hexabenzocoronene mesogens. Correlations b…