Table 2.

General parameters for the MD simulations with orientational constraints

Parameter	Value
Target temperature	293 K
MD time step	0.5 fs
Coupling time η to the heat bath	0.05 ps
Pseudo-force width ΔP (Eq. 11)	1 kHz
Memory decay time τ for the average (Eqs. 6, 7)	200 ps
Time constant ρ for the exponential rise of pseudo-forces	200 ps
Total MD duration	1 ns