Replica-Exchange (RE) is a family of simulation techniques used to enhance sampling and more thoroughly explore phase space of simulations. Originally proposed using Monte Carlo (MC) methods, RE techniques have since found their way into Molecular Dynamics (MD) methods, particularly for addressing problems relating to large, complex biomolecular systems. Most RE implementations however are confined within their parent MD packages, making it difficult to implement new RE methods, or apply exchange methods across MD packages. The RepEx framework decouples MD codes and replica-exchange methods, enabling the development of replica-exchange algorithms independent of any specific MD engine. This lowers the barrier to support methodological advances and support new applications of replica exchange and related multiple replica based methodologies. RepEx uses Ensemble Toolkit (EnTK), a task-parallel runtime system. It supports synchronous/asynchronous replica exchange, multidimensional replica exchange and also introduces API’s that allow extensibility to other user defined exchange methods.

RepEx: A scalable, flexible, extensible replica exchange framework

256th National Meeting (2018)

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