gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support
Fig 2
Schematic of data flow and control flow for a segment of a complex simulation workflow.
Ensembles of simulations can be run (denoted by stacked rectangles) by gmxapi merely by passing an array of inputs instead of a single input. Custom plugins can interact with running MD simulations. Finally, conditional and looping logic can create high-level simulation algorithms.