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 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