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 Other releases can also be found at GitHub.

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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