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Molecular Dynamics, Monte Carlo & Replica Exchange

This page only introduces the ideas needed later for path sampling: MD generates physical trajectories, MC gives an accept/reject rule for sampling a target distribution, and replica exchange lets samples move between related ensembles.

MD: deterministic dynamics from forces
MC: trial moves accepted or rejected by probability

Molecular Dynamics

Monte Carlo

Estimating ensemble properties

Both should equivalently calculate the same

  • RDF and running difference.

Replica Exchange Monte Carlo

Replica Exchange Molecular Dynamics