Van der Waals interactions were calculated with a 1.1 nm cutoff and a switching function starting at 1.0 nm. Coulomb interactions were computed with Smooth Particle Mesh Ewald and a real space cutoff of 1.1 nm. For temperature regulation a systemwide stochastic velocity rescale thermostat was used with a time constant of 0.1 ps and a target temperature of 298 K. The pressure was kept at 1 bar with the aid of the isotropic Parrinello-Rahman barostat with a time constant of 5 ps and a compressibility of 4.6 • 10 -5 bar -1 . Throughout this work a 2 fs time step was used with all bond lengths constrained via the LINCS 21 algorithm.