BioExcel Webinar #29 - Molecular simulation control and extension with gmxapi for GROMACS

gmxapi is a framework and front-end designed to support new methods in molecular simulation. A Python package provides a scriptable interface to manage ensembles of simulations. A C++ extension interface allows researchers to attach custom code to a high-performance GROMACS simulation. The first beta release (gmxapi 0.0.4 March, 2018) demonstrated a restrained ensemble simulation method implemented as a GROMACS plug-in and controlled with just a few lines of Python. (DOI: 10.1093/bioinformatics/bty484) Closer integration with GROMACS (through infrastructure developments currently under code review) will ensure software sustainability and performance