Figure 5. One-dimensional bias on tilt angle, piston shift and rotation angle.

In the metadynamics simulations the biasing potential was applied to (A) Intermonomer tilt angle (B) rotation angle (C) piston shift . For each simulation the free energy evolution is given in panels A0,B0,C0, with the reweighted free energy profiles in (A1,B1,C1) versus ; (A2,B2,C2) versus ; (A3,B3,C3) versus ; (A4,B4,C4) versus ; (A5,B5,C5) versus ; (A6,B6,C6) versus . Stars indicate the CV on which the bias was applied. Labels indicate stable states. Contour lines are rendered every . The metadynamics simulations show that biasing the piston shift reveals an additional conformational state and that the piston and tilt motions are correlated.