Fragment systems were minimized using steepest descent with 5000 steps followed by a relaxation of 250 ps using 1 fs timestep, and a production run of 1 𝜇s using 2 fs time step. The temperature and pressure were held constant at 298 K and 1 bar using the Berendsen thermostat and barostat [104] for relaxation and the V-rescale thermostat [105] and Parrinello-Rahman barostat [106] for the production run.