gmxapi Python package

This documentation is part of the GROMACS manual and describes the gmxapi Python package. gmxapi allows molecular simulation and analysis work to be staged and run from Python.

From version 0.1, the latest official documentation is at Other releases can also be found at GitHub.

See also

gmxapi publications

Irrgang, M. E., Davis, C., & Kasson, P. M. gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support. PLOS Comput Biol 2022. DOI: 10.1371/journal.pcbi.1009835

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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