Cloud Based Jupyter Tutorial: Recording Data Provenance with aiida-gromacs - Lysozyme in Water

Tutorial with pre-loaded user environments for using aiida-gromacs to produce provenance workflows for biomolecular simulations. This Jupyter Notebook (.ipynb) tutorial follows the first six steps of Justin Lemkul's lysozyme tutorial (http://www.mdtutorials.com/gmx/lysozyme/). This example will guide a new user through the process of setting up a simulation system containing a protein (lysozyme) in a box of water, with ions. Each step will contain an explanation of input and output, using typical settings for general use.