#RepEx: Replica Exchange simulations Package

RepEx is a new Replica-Exchange Molecular Dynamics (REMD) simulations package written in Python programming language. RepEx supports Amber [1] and NAMD [2] as Molecular Dynamics application kernels and can be easily modified to support any conventional MD package. The main motivation behind RepEx is to enable efficient and scalable multi-dimensional replica-exchange MD (REMD) simulations on HPC systems, while separating execution details from simulation setup, specific to a given MD package. RepEx relies on a concept of Pilot-Job to run RE simulations on HPC clusters. RepEx is using Radical Pilot Pilot System for execution of workloads. RepEx is modular, object-oriented code, which is designed to facilitate development of extension modules by it's users.

[1] - Amber

[2] - NAMD

###User guide

RepEx user guide can be found at: repex.readthedocs.org