• 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 ...
    • 2DChebClass 

      Goddard, Benjamin; Nold, Andreas; Kalliadasis, Serafim
      We present a Matlab implementation of a novel, efficient pseudo-spectral collocation scheme for the solution of stiff, non-local, non-linear PDEs in one and two spatial dimensions. In particular, we compute the non-local ...
    • 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 ...