Welcome to gmxbatch’s documentation!

gmxbatch is a Python package for GROMACS scripting. It provides a high-level, object oriented interface to common tasks in the MD simulation workflow.


We intentionally abstract away much of the internals and fine details of molecular dynamics simulations with GROMACS. While this may come handy in the rapid development of simulation scripts, the user is cautioned and required to always check the validity of the input files produced by gmxbatch, especially the topologies and the MDP files. The authors of this package take no responsibility whatsoever for the correctness of the simulations, all responsibility lies with the user.

Indices and tables