TABLE 3.

Simulation systems

Set	Simulation system	Peptide	Bilayer	Nw	Ions	Na	a × b × c [Å3]
A	WT/POP0	WT	POP0	4718	6 Cl−	20565	56.9 × 61.8 × 88.0
	WT/POP−	WT	POP−	4725	6 Na+	20622	56.5 × 61.3 × 84.2
	N10/POP0	N10	POP0	5292	6 Cl−	22397	60.0 × 61.8 × 88.0
	N10/POP−	N10	POP−	5046	6 Na+	21695	57.0 × 61.8 × 88.0
B	WT/POP−/SALT	WT	POP−	4697	17 K+, 11 Cl−	20560	56.5 × 61.3 × 84.2
	WTH/POP0	WT	POP0	4055	6 Cl−	18576	65.8 × 71.4 × 107.1
C	WTS/–	WTS	–	3036	7 Cl−	9353	51.3 × 51.3 × 51.3*
	WTS/VdW	WTS	VdW	4874	7 Cl−	14863	59.9 × 59.9 × 59.9*

Peptides are specified in Table 1, bilayers in Table 2. Given are the respective number of water molecules (N_W), the number of atoms (N_a), and the initial box size (a × b × c).

^*Dodecahedron box with angles 60°, 60°, and 90°.