431 citations · 934 across the 11 of their papers we have counts for
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physics.bio-ph2019★ 21 cited
Computing spatially resolved rotational hydration entropies from atomistic simulations
Leonard P. Heinz, Helmut Grubmüller
For a first principles understanding of macromolecular processes, a quantitative understanding of the underlying free energy landscape and in particular its entropy contribution is…
cs.DC2019★ 431 cited
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…