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.

Documentation sections

• Quick start
  • Simple “pip” installation
  • Docker
  • Singularity
  • “User” installation
  • Conda installation
  • Minimal Ubuntu system set up example
• User Guide
  • Full installation instructions
  • Using the Python package
  • gmx Python module reference
• Developer Guide
  • Extending
  • Contributing
• Change Log

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