Table 1.

Frequencies used in confinement simulations ( ${\lambda }_i={\nu }_i^2/{\nu }_{26}^2$ in Eq. (5) or Eq. (12), and ${\zeta }_i={\nu }_i^2$ in Eq. (6)). They are computed in AKMA units (kcal/mol/a.m.u./Ų) used in CHARMM⁶⁷ according to the formula ν_i = 0.001×1.9^(i+5)Δ with Δ = 0.5. The conversion factor to inverse picoseconds is ≃20.45483. The frequencies are equispaced in logarithmic space, consistently with the TI protocol.¹²

i	νi(ps−1)×10−2
1	0.001402996671785
2	0.001933897452291
3	0.002665693676392
4	0.003674405159352
5	0.005064817985144
6	0.006981369802769
7	0.009623154171774
8	0.013264602625261
9	0.018283992926370
10	0.025202744987996
11	0.034739586560104
12	0.047885215477193
13	0.066005214464197
14	0.090981909406666
15	0.125409907481974
16	0.172865627872665
17	0.238278824215750
18	0.328444692958063
19	0.452729766009925
20	0.624044916620321
21	0.860186555418858
22	1.185685341578609
23	1.634354455295830
24	2.252802148999357
25	3.105273465062076
26	4.280324083098780