The production molecular dynamics simulations were done using the NPT scheme with no restraints on the atoms. For the production molecular dynamics simulation, the Verlet leap frog integrator was used. A 12Å cutoff was applied on non-bonded interactions. The bond length was constraint. A time step of 2fs was used with a length of the simulation of 10ns. For the hydrogen bonds analysis, we used 250 structures extracted every 40ps from the molecular dynamics simulation trajectory.