gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support
Fig 4
Detailed diagram of inputs, outputs, and operations in a chain of gmxapi operations.
Operations are shown in green boxes, the corresponding nodes in the work graph in red boxes, inputs in orange boxes, and outputs in blue boxes. The diagram depicts a chain of GROMACS tools preparing simulation input, feeding into "gmxapi.mdrun" to run a batch of simulations.