Cloud Based Jupyter Tutorial: Recording Data Provenance with aiida-gromacs - Coarse-grained Simulation of membrane embedded GPCR

Tutorial with pre-loaded user environments for using aiida-gromacs to produce provenance workflows for biomolecular simulations. This Jupyter Notebook (.ipynb) tutorial follows the steps to embed a receptor protein in a lipid membrane. This example will guide an experienced user through the process of downloading, tidying up, orientating, coarse-graining, embedding, and solvating a receptor protein, ready for simulation. Each step will be wrapped in aiida-gromacs commands to capture its inputs and outputs.