SAA_ANDREUSSI

References: Andreussi2019, Chai2025

Define the parameters of the dielectric smoothing function of the solvent aware algorithm proposed by Andreussi et al. [Edit on GitHub]

Keywords

ALPHA_ZETA

Type: real
Default: 2.00000000E+000
Usage: ALPHA_ZETA 2.0

Description: The scaling factor for R_SOLV

DELTA_ETA

Type: real
Default: 2.00000000E-002
Usage: DELTA_ETA 0.02

Description: Controls the softness of function t(r)

DELTA_ZETA

Type: real
Default: 5.00000000E-001 [bohr]
Usage: DELTA_ZETA 0.5

Description: Controls the softness of function u(r)

Type: real
Default: 6.50000000E-001
Usage: F0 0.65

Description: The threshold of the filled fraction that controls whether a point in space needs to be removed from the continuum

RHO_MAX

Type: real
Default: 3.50000000E-003
Usage: RHO_MAX 0.01

Description: Maximum density value used for the smoothing of the dielectric function

RHO_MIN

Type: real
Default: 1.00000000E-004
Usage: RHO_MIN 0.0003

Description: Minimum density value used for the smoothing of the dielectric function

R_SOLV

Type: real
Default: 2.60000000E+000 [bohr]
Usage: R_SOLV 2.6

Description: The solvent radius