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physics.comp-ph2018★ 6 cited
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…
physics.comp-ph2018★ 17 cited
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…