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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 4.

The Temperature Dependence of the Dielectric Constant from Simulations at 308 and 373 Ka

NMA ε (T = 308 K) ε (T = 373 K)
experiment 170 100
Drude 150 ± 15 92 ± 5
CHARMM 55 ± 5 37 ± 2
a

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