2. RADICAL Ensemble Toolkit Overview¶
2.1. Who uses Ensemble Toolkit?¶
Ensemble Toolkit is being used in multiple molecular dynamic application projects, like for example the ExTASY Project. We also maintain a set of use-cases that showcase different application scenarios:
While the concepts in Ensemble Toolkit are fairly generic to ensemble-based simulations, the framework currently targets molecular dynamics simulations: current patterns and kernel abstractions directly address the requirements for this community.
2.2. How about data ?¶
The Kernels have properties using which most data transfer methods can be performed. Data can be transferred from local to remote or data can be moved on the remote machine by linking or copying. Data can also be directly downloaded form an external location to the executing kernel. We will learn about these properties in the User Guide.