How Does Replica Exchange Molecular Dynamics (REMD) Enhance Sampling?
REMD is particularly useful for systems with multiple stable states separated by high energy barriers, as is often the case in catalysis. By running multiple replicas of the system at different temperatures or Hamiltonians and allowing them to exchange configurations periodically, REMD enhances the sampling of both high-energy and low-energy states. This method can provide a more comprehensive understanding of the catalytic landscape, including the identification of metastable intermediates and transition states.
