Main files used/necessary for Calculation of Protein Folding Thermodynamics using Molecular Dynamics Simulations

We share the main files used/necessary for the calculation of protein stability and related thermodynamics quantities through a Molecular Dynamics-based protocol already published. The shared file contains all the main scripts (in BASH) for launching and analyzing the simulations implemented in the study, and also includes the coordinates files (PDB, GRO), the relevant topology and parameter files, as well as the GROMACS configuration files (MDP) used in the protocol for the case studies selected: barnase, SNase, CI2, lysozyme, apoFld and HoloFld.