The minimisation steps were done under constant volume with a non-bonded interactions cutoff of 12 Å. The NPT ensemble was controlled through Langevin dynamics with a collision frequency of 1 ps -1 . A Monte Carlo barostat was used to maintain a 1 bar pressure with a relaxation time of 1 ps -1 . For the heating, equilibration, and production runs, a non-bonded interactions cutoff of 8 Å was employed and the SHAKE algorithm was used to constrain hydrogen bonds to allow for a larger timestep. Hydrogen mass repartition was employed for the equilibration and production steps to allow a 4 fs timestep . Five repeats were done for each system's production simulation and each production run lasts 1500 ns.