Packmol software is used to generate the initial configuration of each system. Initially, MD simulations were performed for 50 ns in NVT ensemble for thermal equilibration of each system at 298K. Subsequently, NPT simulations for 100ns were carried out for equilibration for each system using velocity rescaling thermostat and Berendsen pressure barostat. Finally we have generated trajectories of 400 ns for each system using NPT MD simulations by using Nosé-Hoover thermostat and Parrinello-Rahman barostat. 47