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Radical Pilot based Replica Exchange Simulations Module

Project Description

#RepEx: Replica Exchange simulations Package

RepEx is a new [Replica-Exchange](https://en.wikipedia.org/wiki/Parallel_tempering) 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 multidimensional 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. Namely, RepEx is using [Radical Pilot](http://radicalpilot.readthedocs.org/en/latest/) Pilot System for execution of it’s workloads. RepEx is modular, object-oriented code, which is designed to facilitate development of extension modules by it’s users.

[1] - [Amber](http://ambermd.org/)

[2] - [NAMD](http://www.ks.uiuc.edu/Research/namd/)

###User guide

RepEx user guide can be found at: [repex.readthedocs.org](http://repex.readthedocs.org/en/devel-antons/)

Release History

Release History

This version
History Node

0.1

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RepEx-0.1.tar.gz (65.5 kB) Copy SHA256 Checksum SHA256 Source Oct 18, 2015

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