RepEx

Funded by NSF Award CHE 1125332.

RepEx: Replica Exchange simulations package

RepEx is a flexible Python package which is aimed at enabling users to perform Replica Exchange (RE) simulations at scale, unattainable by conventional molecular simulations software packages with RE functionality. RepEx relies on a concept of a Pilot Job to run RE simulation on HPC clusters. RepEx is using RADICAL-Pilot [1] pilot system for execution of it's workloads. Currently RepEx supports two MD engins as it's application kernels: NAMD [2] and Amber [3]. RepEx is modular, object-oriented code, designed to facilitate development of extension modules by it's users. For more information please see RepEx documentation.
[1] RADICAL-Pilot
[2] NAMD
[3] Amber