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.

From version 0.1, the latest official documentation is at http://manual.gromacs.org/current/gmxapi/. Other releases can also be found at GitHub.

Documentation sections

• Python User Guide
  • Full installation instructions
  • Using the Python package
  • gmxapi Python module reference

See also

gmxapi was first described by

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

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