Lysozyme in Water simplest version, from COMPSs Tutorial. The original idea of this worklfow comes from http://www.mdtutorials.com/gmx/lysozyme/index.html

This PyCOMPSs workflow tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb) in PyCOMPSs for execution on HPC. Three variants of the MD Setup workflows are included, supporting a list of structures, a list of mutations, or a cumulative set of mutations.