
This example uses rosetta protocol flex_DDG described in Barlow et al, JPCB, 2018

The preparation of inputs is in the rosetta_prepare.ipynb notebook. This prepares all the necessary input files and jobscript submission scripts for an SGE queueing system (can be adapted if needed).

After the calculations are complete, analyze.py script will process the results.

Examples for plotting the results are in the plot_results.ipynb notebook.

