Implicit Solvent Properties
Implicit Solvent properties are used to specify certain conditions and constants used for the GK implicit solvent model including scaling factors, non-polar model parameters, and radii definitions.
| Property | Type | Default | Description |
|---|---|---|---|
| gkterm | boolean | true | Specifies use of Generalized Kirkwood (GK) electrostatics. |
| cavmodel | enum | gauss-disp | Specifies cavitation model to be used. Using cavmodel sev-disp
is recommended for small molecules (radius of gyration below 10 Ang) and
cavmodel gauss-disp is recommended for larger molecules. Setting
cavmodel to none will turn off calculation of the cavitation term.
|
| gkc | double | 2.455 | Interpolation constant for GK electrostatics integrals. |
| hct-scale | double | 0.72 | Scaling factor used to reduce overlaps between adjacent atoms. |
| descreen-hydrogen | boolean | false | Controls inclusion of hydrogen atom contributions to descreening calculations. |
| descreen-vdw | boolean | true | Controls use of radii definitions (van der Waals or fit solute radii) for descreening calculations. |