• g-BAOAB source files 

      Matthews, Charles
      The files included here are the code files needed to implement the geodesic integration schemes relevant to the manuscript: "Efficient molecular dynamics using geodesic integration and solvent-solute splitting" (Proceedings ...
    • ISST Deca-Alanine 

      Martinsson, Anton; Trstanova, Zofia
      This dataset contains a deca-alanine trajectory analysed in paper "Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems" by Trstanova et.al. 2019. The trajectory was obtained using an ...