Table 3.

Parameters of the TMD-simulations

Initial conformation	Final conformation	Simulation time (psec)	Atoms to which constraint is applied	Box size (Å)	Number of solvent molecules
bWTin	bWTac	500	1–2261	66.4	3733
bΔAin	bΔAac	500	1–2158	66.4	3792
rΔAin	rΔAac	500	1–2145	66.5	3802
bWTac	bWTin	500	1–2261	68.4	4235
bΔAac	bΔAin	500	1–2158	68.4	4305
rΔAac	rΔAin	500	1–2145	68.0	4163