Table 4. Final lattice rmsd measurements after 100ns of dynamics.

Lattice rmsd measured for all simulations is positively correlated with deformations of the unit cell dimensions (see Figure 5), even though coordinates were rescaled to eliminate such deformations prior to these calculations. The lattice rmsd quantifies translations and rotations of the individual asymmetric units relative to their positions in the X-ray structure, apart from any net deformation of the unit cell which may also have occurred; a complete description of the lattice rmsd is given in the main text. Error bars are not provided as there can be only one measurement of the lattice rmsd per simulation.

	Lattice RMSD (Å)
Water Model	FF99SB	FF03	CHARMM22	OPLS
SPC/E	1.13	1.34	1.71	2.19
TIP3P	1.08	1.39	1.59	2.20
TIP3P-Ew	1.05	1.21	1.68	2.34
TIP4P-2005	1.70	1.34	1.64	2.00