TABLE 3.
The Kirkwood GK Factor Computed from Neat Liquid NMA Simulations at 373 Ka
NMA | G K |
---|---|
Drude | 4.6 ± 0.6 |
CHARMM | 3.0 ± 0.2 |
The Drude model corresponds to the optimal choice of LJ parameters from the unscaled/vthole class of electrostatic models.