Initial cubic simulation boxes were constructed using the Packmol. Leapfrog algorithm along with a time-step of 2 fs was used for integrating the equation of motion. All bonds were kept constrained using the LINCS algorithm. Non-bonded interactions were truncated at a cut-off distance of 1.1 nm. Temperature and pressure were coupled respectively to Nose-Hoover thermostat and Parrinello-Rahman barostat with coupling constants of 0.2 and 0.5 ps.