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AWE - Accelerated Weighted Ensemble
Accelerated Weighted Ensemble or AWE package provides a Python library for adaptive sampling of molecular dynamics. The framework decomposes the resampling computations and the molecular dynamics simulations into tasks that are dispatched to Work Queue for distribution and execution across allocated resources.
To use AWE, you write a Work Queue program using calls to the adpative sampler module. Then, run the work_queue_worker program on as many machines as you can access. You can start them manually, run them on the cloud, or submit them to systems like Condor or SGE. AWE will organize the machines into a workforce that, under the right conditions, can speed up protein folding by a hundred fold.
The output of AWE has been validated on the included Alanine Dipeptide protein and the WW domain dataset listed below.
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