Crossflow

Crossflow allows you to write complex Biomolecular Simulation workflows in Python. Individual steps - e.g. molecule parameterization, equilibration, production MD and data analysis, can be expressed as Python functions that can be chained together according to the workflow logic. When used on Crossbow clusters, tasks are automatically parallelised where possible to make maximum use of the cluster's compute power.

For more details see here.

Crossflow Workflow Diagram