Table 5. Restraints used during energy minimization (EM) and stepwise equilibration (1–3) of GSDMD^NT pore conformation systems in kJ mol^-1nm^-2.

Step	Time [ns]	Timestep [fs]	Backbone	Sidechains	Lipid headgroup (${\displaystyle z}$)	Water (${\displaystyle z}$)
EM			4000	2000	1000	1000
1	5*	2	2000	1000	10	50*
2	50	2	2000	1000	50	0
3	80	2	500	100	0	0

^*For the 27-mer system with an initially lipid filled pore this was extended to 10 ns with a force constant of 1000 kJ mol⁻¹ nm⁻² for restraining the z-position of water molecules.