gmxapi Python package¶
gmxapi 0.0.7 is hosted at https://github.com/kassonlab/gmxapi/tree/release-0_0_7 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.
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