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Asynchronous Replica Exchange Package

ASyncRE is a Python package to perform file-based asynchronous parallel replica exchange molecular simulations.

The current implementation is aimed at computer clusters managed by a queuing system and supported by a shared filesystem. The BigJob distributed computing infrastructure is used for job launching and monitoring. Instructions on how to install BigJob on a cluster are available at the following link. While primarily directed at NSF XSEDE clusters, BigJob supports most cluster configurations.

Documentation

ASyncRE Documentation BigJob User Manual

File-transfer capabilities (to upload your input data or download output data back to host machine) is done through saga-python:

saga-python File Transfer Example saga-python File Transfer API docs

Where to Get Help?

For questions and comments, please join the async-replica-exchange group:

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