The QUBEKit FFMD simulations were run using the AMBER program. Energy minimization for the droplets was first performed using 50 steps of a steepest descent algorithm, followed by 950 steps of conjugate gradient algorithm. Following the energy minimization, the system was slowly heated from 10 to 300 K over a period of 40 ps, using the Langevin thermostat with a friction coefficient of 5 ps -1 . After heating, a short equilibration was performed at 300 K using the Langevin thermostat for 10 ps followed by 50 ps equilibration using the Berendsen thermostat with a coupling time constant of 1 ps. The production run was performed in the NVT ensemble at 300 K. The time step was 0.5 fs, and the center of mass motion was removed every 2000 steps. The production simulation was run for 60 ps and configurations were saved every 4 fs as snapshots for further analysis.