Table 1. Force Field Parameters for the Dummy Models Used in This Work and Addtional Parameters for Each Atom.
| Force Field Parameters | ||
|---|---|---|
| bond typea | Kb | r0 |
| M–D | 800.0 | 0.900 |
| Di–Dj≠i | 800.0 | 1.273 |
| angle typeb | Kθ | θ0 |
|---|---|---|
| Di–M–Di | 250.0 | 180.0 |
| Di–M– Dj≠i | 250.0 | 90.0 |
| M–Di–Dj≠i | 250.0 | 45.0 |
| Di–Dj≠i–Di | 250.0 | 90.0 |
| Di–Dj≠i–Dk≠i | 250.0 | 60.0 |
| Mass (m), Charge (e), and Nonbonded Interactionsc for Each Atom | ||||
|---|---|---|---|---|
| atom type | m | e | Ai | Bi |
| Ni | 40.69 | –1.00 | 113.00 | 84.00 |
| Co | 40.93 | –1.00 | 61.00 | 31.00 |
| Zn | 47.39 | –1.00 | 68.00 | 38.00 |
| Mn | 36.94 | –1.00 | 171.00 | 35.00 |
| Fe | 37.85 | –1.00 | 70.00 | 10.00 |
| Mg | 6.3 | –1.00 | 63.00 | 9.00 |
| Ca | 22.08 | –1.00 | 350.00 | 15.00 |
| D | 3.00 | 0.50 | 0.05 | 0.00 |
a
Ub = Kb(b – b0)2, where Kb is in kcal mol–1 Å–2 and r0 is in Å.
b
Uθ = (1/2)kθ(θ – θ0)2, where Kθ is in kcal mol–1 rad–2 and θ 0 is in degrees.
c
Where Lennard-Jones parameters are given in units of [kcal1/2 mol–1/2 Å–6] for Ai and [kcal1/2 mol–1/2 Å–3 ] for Bi.