77 citations · 100 across the 4 of their papers we have counts for
4 papers
CADISHI: Fast parallel calculation of particle-pair distance histograms on CPUs and GPUs
Klaus Reuter, Jürgen Köfinger
We report on the design, implementation, optimization, and performance of the CADISHI software package, which calculates histograms of pair-distances of ensembles of particles on C…
Phase Transition and Interpore Correlations of Water in Nanopore Membranes
Georg Menzl, Jürgen Köfinger, Christoph Dellago
Using computer simulations, we study a membrane of parallel narrow pores filled with one-dimensional wires of hydrogen-bonded water molecules. We show that such a membrane is equiv…
Hydrodynamics of Diffusion in Lipid Membrane Simulations
Martin Vögele, Jürgen Köfinger, Gerhard Hummer
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the fini…
Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water droplet
Jürgen Köfinger, Christoph Dellago
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficientl…