asyncmd.gromacs.mdengine

This module contains the implementation of the gromacs engine classes.

The two classes GmxEngine and SlurmGmxEngine share most of their methods, the slurm-enabled superclass only overrides a few methods to submit gmx mdrun via slurm.

Classes

GmxEngine(mdconfig, gro_file, top_file, *[, ...])	Steer gromacs molecular dynamics simulation from python.
SlurmGmxEngine(mdconfig, gro_file, top_file, *)	Steer gromacs molecular dynamics simulation from python.