. Author manuscript; available in PMC: 2007 Apr 30.

Published in final edited form as: J Mol Biol. 2006 Nov 3;366(2):687–701. doi: 10.1016/j.jmb.2006.10.095

Table 1.

Force field parameters for MD₆²⁺ molecules

		K		r₀
Bond		[kcal/(mol*Å²)]		(Å)
M-D_i^a		640		0.900
D_i-D_j _≠ _i		640		1.273

		K		θ₀
Angle		[kcal/(mol*rad²)]		(deg.)

D_i-M-D_i		55		180
D_i-M-D_j _≠ _i		55		90
M-D_i-D_j _≠ _i		55		45
D_i-D_j _≠ _i-D_i		55		90
D_i-D_j _≠ _i-D_{k ≠ j ≠ i}		55		60
Atom	Mass	Charge	A_vdW^b	B_vdW^c

M	6.3	−1.0	70.00	41.00
D	3.0	+0.5	0.05	0.00

To distinguish positions, dummy atoms at opposite corners of the octahedral molecule are called D_i, whereas those adjacent to D_i are called D_{j ≠ i} and D_{k ≠ j ≠ k}.

A_vdW = [ε (2R*)¹²]^1/2

B_vdW = [2ε (2R*)⁶]^1/2