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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.