Table 1 Parameters of the AMBER96 potential function.
From: Elucidation of high permeability water among VACNFs using molecular dynamics
Atoms(ij) | εij [kcal/mol] | σij [Å] |
|---|---|---|
CC | 0.086 | 3.407 |
OO | 0.1521 | 3.151 |
HH | 0.0 | 0.0 |
CO | 0.114 | 3.275 |
CH | 0.0 | 0.0 |
Bonds(ij) | KijR [kcal/mol/Å2] | Rijeq [Å2] |
OH | 1000.0 | 1.0 |
Angles(ijk) | Kijkθ[kcal/mol/rad2] | θijkeq [°] |
HOH | 1000.0 | 109.47 |
