Table 1.

RMSD between the PMFs calculated from the all-atom simulations and the implicit membrane simulations with various hydrophobic thickness (L_H)

ρ (°) \ LH(Å)	18.5	19.0	19.5	20.0	20.5	21.0
Free	0.78	0.28	0.33	0.24	0.28	0.14
0	0.94	1.07	1.18	1.52	1.56	1.87
90	0.34	0.42	0.43	0.65	1.16	1.36
180	0.33	0.45	0.47	0.61	1.18	1.45
270	0.31	0.38	0.54	0.71	1.06	1.17

Note that the PMFs were calculated as a function of WALP23's tilt angle at four specific rotation angles (ρ) and the term “Free” represents no rotational restraint applied.