gmxapi Python interface for GROMACSΒΆ


gmxapi allows molecular simulation and analysis work to be staged and run from Python.

Operations can be connected flexibly to allow high performance simulation and analysis with complex control and data flows. Users can define new operations in C++ or Python with the same tool kit used to implement this package.

See for details on installation and usage.


Irrgang, M. E., Hays, J. M., & Kasson, P. M. gmxapi: a high-level interface for advanced control and extension of molecular dynamics simulations. Bioinformatics 2018. DOI: 10.1093/bioinformatics/bty484