431 citations · 871 across the 5 of their papers we have counts for
3 papers · 1 filter
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design
Carsten Kutzner, Christian Kniep, Austin Cherian +4
We assess costs and efficiency of state-of-the-art high performance cloud computing compared to a traditional on-premises compute cluster. Our use case are atomistic simulations ca…
More Bang for Your Buck: Improved use of GPU Nodes for GROMACS 2018
Carsten Kutzner, Szilárd Páll, Martin Fechner +3
We identify hardware that is optimal to produce molecular dynamics trajectories on Linux compute clusters with the GROMACS 2018 simulation package. Therefore, we benchmark the GROM…
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations
Carsten Kutzner, Szilárd Páll, Martin Fechner +3
The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware featur…