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physics.chem-ph2021
On the quantum mechanical potential of mean force. II. Constrained path integral molecular dynamics integrators
Dmitri Iouchtchenko, Kevin P. Bishop, Pierre-Nicholas Roy
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 integr…
physics.chem-ph2021
On the quantum mechanical potential of mean force. I. A path integral perspective
Dmitri Iouchtchenko, Kevin P. Bishop, Pierre-Nicholas Roy
We derive two path integral estimators for the derivative of the quantum mechanical potential of mean force (PMF), which may be numerically integrated to yield the PMF. For the fir…