BioSimSpace is an interoperable Python framework for biomolecular
Read and writemolecules from a number of molecular file formats. This includes AMBER, CHARMM, and GROMACS files.
Solvatemolecules using a range of standard water models. We support both orthorhombic and triclinic simulation boxes.
Write interoperable workflow components or nodes that work with any supported MD engine and can be run from the command-line, within a Jupyter notebook, or exported to a Common Workflow Language Tool wrapper.
Interact with molecular simulation process within interactive Python environments. This includes: starting and stopping simulations, monitoring their progress, getting time series data of thermodynamic state information, plotting data, analysing trajectories, and visualising molecules.