gmxapi Python package

This project is hosted at and is based on GROMACS 2019.

Refer to ReadTheDocs for documentation for each release. For the most up-to-date documentation, download the source code from GitHub and build the docs locally.

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