The CuMD code can be found in the following GitHub, https://github.com/Tarakk/plumed2/tree/CuMD Download the plumed code from the github, compile PLUMED (version 2 or greater) with GROMACS (any version after 5.1.4). Please check the reference for further details of the CuMD method and the parameters used in our simulations. Three simulations were carried out, see 'System Setup and Simulation Method' and 'Results and Discussion' sections for further details of the method and the system simulated. The plumed.dat input file and the output COLVAR file used in the CuMD simulations are present in each of the three folders, A, B, & C.