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 http://manual.gromacs.org/current/gmxapi/. 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