Expand description
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.
- NonPolar
Solvation - 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.