FATTEBERT-GYGI

References: Fattebert2002

Define the parameters of the dielectric smoothing function proposed by Fattebert and Gygi [Edit on GitHub]

Keywords

• BETA

• RHO_ZERO

Keyword descriptions

BETA: real = 1.70000000E+000

Usage: BETA 1.3

Parameter β changes the width of the interface solute-solvent [Edit on GitHub]

RHO_ZERO: real = 6.00000000E-004

Aliases: RHO0

Usage: RHO_ZERO 0.0004

Parameter \(\rho_0\) defines the critical density in the middle of the interface solute-solvent [Edit on GitHub]