The pressure coupling was isotropic with a compressibility of 4.5 × 10 -5 bar -1 . The temperature was coupled using 𝜏 = 1 ps during both relaxation and production run. For pressure coupling, 𝜏 = 1 ps was set during relaxation and 5 ps during the production. The electrostatics were treated with the PME algorithm [107] using a cutoff of 1.2 nm, while the van der Waals interactions were truncated, smoothly switching the force to zero between 1.0 and 1.2 nm [108].