Exchanging Replicas with Unequal Cost, Infinitely and Permanently

Explore an advanced replica exchange method designed for effective parallelization, even when computational costs vary significantly across replicas. Delve into a paradigm shift that moves away from the traditional high-dimensional superstate concept to an ensemble-based approach, allowing for participation of different environments in Monte Carlo moves. Learn about a novel algorithm that increases exchange rates to infinity without factorial scaling, overcoming limitations in the number of replicas. Examine the application of this methodology in combination with Replica Exchange Transition Interface Sampling (RETIS), addressing challenges posed by varying path lengths and computational costs across different path ensembles. Gain insights from test results on three model systems, demonstrating the effectiveness of the newly developed ∞RETIS method in quantitative path sampling.

Titus van Erp (10/7/22): Exchanging replicas with unequal cost, infinitely and permanently