In the case of short-range non-bonded interactions, the Verlet cutoff scheme was applied with a cutoff radius of 1.4 nm. The reactionfield cutoff scheme was used for the Coulomb interactions with the same cutoff radius as for the short-range interactions and with a relative dielectric constant of ϵ rf = 61.0. Periodic boundary conditions were applied in each direction. All the bonds were constrained using the LINCS algorithm.