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  1. RigidLinearRotor-MDMCHybrid RigidLinearRotor-MDMCHybrid Public

    This code performs rigid body rotations and translations for linear molecules. Rotation sampling is done using Metropolis Path Integral Monte Carlo and translation sampling is done using rejection-…

    Cython 1

  2. LindemannCriteria_Calculator LindemannCriteria_Calculator Public

    Python

  3. H2-H2O-ForceField H2-H2O-ForceField Public

    This is code which calculates the energies and gradients between a water and point-like hydrogen molecule for use with MMTK.

    C

  4. ITCF ITCF Public

    Calculates the imaginary time correlation function (ITCF) of a water molecule from a path integral molecular dynamics simulation.

    Python