gmxapi Python package

gmxapi is a collection of external interfaces for the GROMACS molecular simulation and analysis library. It consists of a C++ API, a Python package, and a set of sample code for extending MD simulation functionality.

Documentation sections

• Python User Guide
  • Full installation instructions
  • Using the Python package
  • gmxapi Python module reference
• Developer Guide
  • Implementation overview
  • Extending
  • Contributing
  • gmxapi data model
  • Execution model
• 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

Other releases can also be found at GitHub.

Indices and tables

• Index
• Search Page