Module solvation 

Implicit solvation modeling: ASP non-polar solvation and Generalized Born (GB).

Implements the Still Generalized Born model with Hawkins-Cramer-Truhlar (HCT) descreening for effective Born radii, combined with non-polar SASA-based solvation.

Structs

GbSolvation

Result of Generalized Born electrostatic solvation calculation.

NonPolarSolvation

Result of non-polar solvation energy calculation.

Functions

compute_born_radii

Compute effective Born radii using the Hawkins-Cramer-Truhlar (HCT) pairwise descreening model.

compute_gb_solvation

Compute Generalized Born electrostatic solvation energy using the Still equation.

compute_nonpolar_solvation

Compute non-polar solvation energy from per-atom SASA and atomic solvation parameters.