For the simulations with the CHARMM36 force field, Coulomb interactions were computed using the smooth particle mesh Ewald (PME) method with a real-space cut-off of 1.2 nm and a grid spacing of 0.14 nm. Van der Waals interactions were modeled with the Lennard-Jones potential, which was smoothly switched to zero in the range from 1.0 to 1.2 nm. Constant temperature of 300 K was maintained with the v-rescale thermostat 88 using a time constant of 0.5 ps -1 . Constant pressure of 1 bar was maintained with the Parrinello-Rahman barostat 89 using a relaxation time of 2.0 ps. For AWH simulations of system 1, constant pressure was maintained with c-rescale barostat with a relaxation time of 5.0 ps.