Table 1.

Molecular Composition and Basic Statistics of the Simulated Systems

	Exp.	ff99SB	ff14SB	ff14ipq	C36	ff14SB_solv
Protein molecule	—	12	12	12	12	1
Force field		Amber ff99SB	Amber ff14SB	Amber ff14ipq	Charmm 36	Amber ff14SB
Solvent model	—	tip3p	tip4p‐ew	tip4p‐ew	tip3p	tip4p‐ew
Water (H2O)	55.5M	3358	3358	3278	3268	9375
Acetate (CH3COO−)	100 mM	39	39	39	39	‐
Nitrate ( ${\text{NO}}_3^{-}$)	250 mM	91	91	91	91	‐
Sodium (Na+)	250 mM	22	22	22	22	8(Cl‐)
Total atoms	—	34,265	34,265	34,025	33,995	39,468
Density (g/cm3)		1.281	1.281	1.274	1.273	1.019
Equilib. length (ns)	—	176	176	196	196	28
Production length (ns)	—	3000	3000	1000	1000	1000
Mean press. (bar)	1	129 ± 323	−25 ±322	−22 ± 304	82 ± 310	0.8 ± 141
Mean trajectory RMSD (Å)	—	0.75/1.27	0.65/1.15	0.76/1.25	0.78/1.37	0.95/1.47

Last line provides the mean instantaneous backbone atom/all heavy atom RMSD after optimal alignment to the deposited model as a reference over the course of each trajectory.