mdgschmi / rigidlinearrotor-mdmchybrid

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-free Path Integral Molecular Dynamics using the Langevin equation thermostat.

RigidLinearRotor-PIMCD

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-free Path Integral Molecular Dynamics using the Langevin equation thermostat. The Molecular Modelling ToolKit (MMTK) is required for use.

Note: This is currently undergoing testing and debugging, however a branch of this code was used by colleague Xichen Lou demonstrated it's effect in her Master's thesis "Hybrid Path Integral Monte Carlo/Molecular Dynamics Approach for the Simulation of Rigid Rotating and Translating Molecules": https://uwspace.uwaterloo.ca/bitstream/handle/10012/15546/Lou_Xichen.pdf?sequence=3&isAllowed=y

One will be required to download the cython RigidRotor_PINormalModeIntegrator_test.pyx and compile it using a setup.py file that is familiar to the Roy Group.