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5 papers
Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS
Szilárd Páll, Artem Zhmurov, Paul Bauer +5
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude perfor…
Steady moving contact line of water over a no-slip substrate
Uǧis Lācis, Petter Johansson, Tomas Fullana +4
The movement of the triple contact line plays a crucial role in many applications such as ink-jet printing, liquid coating and drainage (imbibition) in porous media. To design accu…
Electrowetting diminishes contact line friction in molecular wetting
Petter Johansson, Berk Hess
We use large-scale molecular dynamics to study dynamics at the three-phase contact line in electrowetting of water and electrolytes on no-slip substrates. Under the applied electro…
Riemann metric approach to optimal sampling of multidimensional free-energy landscapes
Viveca Lindahl, Jack Lidmar, Berk Hess
Exploring the free-energy landscape along reaction coordinates or system parameters is central to many studies of high-dimensional model systems in physics, e.g. large molecule…
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS
Páll Szilárd, Mark James Abraham, Carsten Kutzner +2
GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and mu…