RESTFEP Analysis

Here, in this repo, I will collect all the scripts required to do analysis after running alchemical transformation and ddG calculation by combination of Replica Exchange with Solute Tempering and Free Energy Perturbation (REST2/FEP) for different cases of mutation as listed :

Case 1) one_sub_mutation

In this dir I will show scripts to analysis the typical case, the substitution mutation and only one mutation

Case 2) double_sub_mutation

In this dir I will show scripts to analysis double mutation cases

Case 3) add_del_mutation

In this dir I will show scripts to analysis addition and deletion mutations

Here, I will add output files and trajectories, to be able to use them as example for the data and reproduce the output figures.