ExTASY is a tool to run multiple Molecular Dynamics simulations which can be coupled to an Analysis stage. This forms a simulation-analysis loop which can be made to iterate multiple times. It uses a pilot framework, namely Radical Pilot to run a large number of these ensembles concurrently on most of the commonly used supercomputers. The complications of resource allocation, data management and task execution are performed using Radical Pilot and handled by ExTASY.
Documentation can be found at http://extasy-workflows.readthedocs.org/en/latest/
- Users: https://groups.google.com/forum/#!forum/extasy-project
- Developers: https://groups.google.com/forum/#!forum/extasy-devel
For older issues/discussions/questions, please check the previous repository (deprecated): https://github.com/radical-cybertools/ExTASY.