gmxapi Python package

gmxapi 0.0.7 is hosted at https://www.github.com/kassonlab/gmxapi and is based 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