gmxapi Python package

gmxapi 0.0.7 is hosted at and is built on GROMACS 2019.

Refer to ReadTheDocs for documentation, or download the source code from GitHub and build the docs locally.

For GROMACS 2020+ and gmxapi 0.1 or higher, refer to the GROMACS project documentation.

See also

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