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    piv_clustering

    piv_clustering

    structural clustering of atomic trajectories based on PIV

    This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. ...
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  • 2

    XNDiff

    X-ray and Neutron powder pattern simulation analysis

    Keywords (XNDiff): -SAXS -SANS -absolute units -core (double)shell crystalline nanoparticles -with a parallelepidal shape -particle assemblies -powder and ensemble average -C/C++ -Unix -OpenMP -HPC Cluster Keywords (BatchMultiFit): -simultaneous fits for several SAXS and SANS curves with simulation data from XNDiff -SANS data can be smeared with dq values from experimental data sets or analytical functions -Mathematica console -local and global optimizers (simulated...
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  • 3

    QSAS plug-ins

    Plug-ins for the space physics data analysis software QSAS.

    The project is concerned with developing new plug-ins for the space plasma analysis software QSAS. The plug-ins are developed mainly for the Cluster II mission, Champ and Swarm. QSAS can be downloaded from: http://www.sp.ph.ic.ac.uk/csc-web/QSAS/
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  • 4
    For a given signal, pstool calculates a one-sided power spectrum, i.e. the portion of a signal's power falling within given frequency bins. This is done by employing a one-dimensional real-to-complex FFT routine on an MPI cluster.
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