Table I.
Recall of crystallographic waters for the MD water models. Units are percentages (%).
| Recall of top 100 waters (all 151 waters) | |||
|---|---|---|---|
| 0.5 Åe | 1.0 Åf | 1.4 Åg | |
| NaCl (R)a | 80 (66) | 94 (86) | 98 (93) |
| Tris-Cl (R)b | 77 (64) | 95 (85) | 98 (93) |
| NaCl (U,F)C | 25 (21) | 50 (46) | 62 (56) |
| NaCl (U,L)d | 18 (15) | 42 (36) | 51 (42) |
a
Last 10 ns section of the restrained NaCl simulation.
b
Last 10 ns section of the restrained Tris-Cl simulation.
c
First 100 ns section of the unrestrained NaCl solvent MD simulation.
d
Last 100 ns section of the unrestrained NaCl solvent MD simulation.
e
Percentage of waters that have an MD peak within 0.5 Å.
f
Percentage of waters that have an MD peak within 1.0 Å.
g
Percentage of waters that have an MD peak within 1.4 Å.