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.
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