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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