• Corpus ID: 230435648

On the quantum mechanical potential of mean force. II. Constrained path integral molecular dynamics integrators

@inproceedings{Iouchtchenko2021OnTQ,
  title={On the quantum mechanical potential of mean force. II. Constrained path integral molecular dynamics integrators},
  author={Dmitri Iouchtchenko and Kevin P. Bishop and Pierre-Nicholas Roy},
  year={2021}
}
Building on Paper I of this series, which introduced path integral Monte Carlo (PIMC) estimators for the derivative of the potential of mean force (PMF), we propose two path integral molecular dynamics (PIMD) integrators that can make use of these estimators. These integrators, c-OBABO and c-BAOAB, are based on the path integral Langevin equation (PILE) integrator, which has seen widespread success in PIMD applications, but they include support for holonomic constraints. When the reaction… 

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