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. Author manuscript; available in PMC: 2016 Feb 16.
Published in final edited form as: J Phys Chem B. 2008 Feb 27;112(11):3509–3521. doi: 10.1021/jp709729d

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
a

The Drude model corresponds to the optimal choice of LJ parameters from the unscaled/vthole class of electrostatic models.