Molecular dynamics computations were performed in YASARA using the AMBER14 forcefield , with a multiple time step of 1.25 fs for intramolecular and 2.5 fs for intermolecular forces. Simulations were performed in cuboid cells with dimensions 95.6 × 61.1 × 58.9 Å , and counter-ions (34 Cl -and 29 Na + ) were added to a final concentration of 0.9 % NaCl. In total, the simulation contained approximately 38400 atoms. A 8 Å cutoff was taken for Lennard-Jones forces and the direct space portion of the electrostatic forces, which were calculated using the Particle Mesh Ewald method(Essmann et al., 1995) with a grid spacing <1 Å, 4th order B-splines and a tolerance of 10 -4 for the direct space sum. Simulated annealing minimizations started at 298 K, velocities were scaled down with 0.9 every ten steps for a total time of 5 ps.