HIV RT RBFE calculation results

# unzip the results folders using: tar -xf hiv_rt_rbfe_results.tar.gz # Four folders containing R-modification and Core-hopping series RBFE calculations using <br> Pilot and Adaptive lambda scheme, as stated in the folder names. # In every folder, there is a Juptyer notebook "fep_analysis.ipynb", <br> which is used to obtain ddg values, overlapping matrix plots, and dg_i,0 vs lambda window plots.<br> Users who want to use the notebook need to install all the packages listed in the first cell,<br> and the most important two packages are alchemlyb and pymbar.<br> Users only need to modify the perturbation folders name in the inputs of the "get_ddg" function <br> located in the last cell and run the entire notebook to obtain the results. # In every pilot calculations folder, there is a Juptyer notebook "adaptive_lambda.ipynb",<br> which is primarily used to obtain the adaptive lambda scheme based on the pilot calculation results.<br> Users only need to modify the perturbation folders name in the "system" variable <br> located at the 1st line of the last cell and run the entire notebook to obtain the results.