MD_water_self_diffusion

This repo features some python scripts that I wrote when working to the report that is also versioned under appropriate folder. In particular the focus was pointed on the extraction of thermodynamic information (in main.py and using some methodes defined in processing.py), the study of the structure and implementation of self diffusion analysis described by Yeh and Hummer (2004) (in rdf.py) and the preparation of plots for the report (report_plotting.py) The code is pretty straightforward but don't mind asking clarifications if you think about using it! Last but not least, huge kudos to @rsdefever for writing the lammps_thermo package, which I used (admittingly not at its fullest, I am still a beginner of the craft).