The exact numbers of molecules and other details are listed in Tables . Systems were run using Gromacs software (versions 2018.6, 2018.8, 2019.3, 2021.1, 2021.4, 2021.5). The temperature was coupled to 298 K corresponding to temperatures in experiments with Nosé-Hoover thermostat. Particle mesh Ewald (PME) was used to calculate electrostatic interactions at distance longer than 1.2 nm. Lennard-Jones interactions were cut-off at 1.2 nm. The pressure of 1 bar was kept with a semiisotropic Parrinello-Rahman barostat.