1.2k citations · 2.1k across the 6 of their papers we have counts for
6 papers
Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation
Bartosz Kohnke, Eliane Briand, Carsten Kutzner +1
The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or their complexes, are strongly influenced by protonation changes of their typically many titratab…
Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications
Eliane Briand, Bartosz Kohnke, Carsten Kutzner +1
The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or complexes thereof, are strongly influenced by protonation changes of their typically many titrat…
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…
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…