Browsing Bergen Open Research Archive by Author "Bednář, David"

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    • sMolBoxes: Dataflow Model for Molecular Dynamics Exploration 

      Ulbrich, Pavol; Waldner, Manuela; Furmanová, Katarína; Marques, Sergio M.; Bednář, David; Kozlíková, Barbora; Byska, Jan (Journal article; Peer reviewed, 2023)
      We present sMolBoxes, a dataflow representation for the exploration and analysis of long molecular dynamics (MD) simulations. When MD simulations reach millions of snapshots, a frame-by-frame observation is not feasible ...