The initial structure is the same as the phase-field simulation, that is, all atoms were on the same plane. Then, this box was solvated by 233 water molecules. To this simulation box, we applied periodically boundary conditions. At first, only surrounding water was energetically minimized to exclude redundant forces, and heated to 298 K gradually. Then, the simulation was carried 5000 steps with a time step ∆t = 0.1 fs under 298 K and 1 bar. The parameters were taken from Charmm force field parameters the same as the above phase-field simulation.