All the bonds containing hydrogen were constrained with the LINCS algorithm and the Particle Mesh Ewald (PME) method was used to calculate the long-range electrostatic interactions. A 1.2 nm cut-off distance was used for short-range electrostatic and van der Waals interactions. Both potentials were shifted to zero at the cutoff distance. For van der Waals interactions, the shift starts at 1.0 nm.