Figure 6.

Dynamics of the deprotonation variable λ of glutamic acid for different barrier heights of the biasing potential and different temperature coupling schemes of λ: (A, B, C) λ is plotted over time during constant pH simulations at pH 4.25 for three different barrier heights ((A) 3.0 kJ mol^–1, (B) 5.0 kJ mol^–1, and (C) 7.5 kJ mol^–1) of the biasing potential using the Andersen temperature coupling scheme. (D) In the left-hand side of the panel, λ is shown during a constant pH simulation at pH 4.25 for a barrier height of 3.0 kJ mol^–1, using Berendsen temperature coupling; on the right-hand side of the panel, the λ-distributions of this simulation and of simulation (see panel A) are superimposed. (E) Variable λ and respective velocity vθ (in radians/ps) during 50 ps of simulation with Andersen and Berendsen temperature coupling schemes. (F) Distributions of the angular distances (in radians) covered between velocity reversals by the θ-variable, during the simulations depicted in panels A and D.