Type: Double Default: true Definition: If the neck descreening correction is being used, apply a smaller overlap scale factors as the number of bonded heavy atoms increases.
Implicit Solvent
chemically-aware-neck-scale
Details
descreen-hydrogen
Details
Type: Double Default: false Definition: If true, hydrogen atoms are contribute to the pairwise descreening integrals.
descreen-offset
Details
Type: Double Default: 0.3 Definition: Offset applied to the pairwise descreening integral to improve stability at small separation.
descreen-vdw
Details
Type: Double Default: true Definition: If true, the descreening size of each atom is based on its force field van der Waals radius.
element-hct-scale
Details
Type: Boolean Default: true Definition: Flag to turn on element specific overlap scale factors for Hawkins-Cramer-Truhlar pairwise descreening.
gk-radius
Details
Type: String Default: solute Definition: [SOLUTE / VDW / CONSENSUS] The base atomic radii to use for generalized Kirkwood calculations. The default is to use solute radii, which were fit to experimental solvation free energy differences. Alternatively, force field specific van der Waals radii (vdw) or consensus Bondi radii (consensus) can be chosen.
gkc
Details
Type: Double Default: 2.455 Definition: The Generalized Kirkwood cross-term parameter.
hct-scale
Details
Type: Double Default: 0.72 Definition: The default overlap scale factor for Hawkins-Cramer-Truhlar pairwise descreening.
neck-correction
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Type: Double Default: true Definition: Apply a neck correction during descreening.
neck-scale
Details
Type: Double Default: 0.1350 Definition: The overlap scale factor to use during the descreening neck correction.
nonpolar-model
Details
Type: String Default: gauss-disp Definition: [CAV / CAV-DISP / GAUSS-DISP / SEV-DISP / NONE ] The non-polar contribution to the implicit solvent.
solute-dielectric
Details
Type: Double Default: 1.0 Definition: The dielectric constant used for the solute(s) in generalized Kirkwood calculations. The default of 1.0 is consistent with all solute dielectric response arising from either polarization via induced dipoles and/or permanent dipole realignment.
solvent-dielectric
Details
Type: Double Default: 78.3 Definition: The dielectric constant used for the solvent in generalized Kirkwood calculations. The default of 78.3 corresponds to water.
solvent-pressure
Details
Type: Double Default: 0.0334 Definition: The solvent pressure for nonpolar models with an explicit volume term (kcal/mol/A^3).
surface-tension
Details
Type: Double Default: 0.080 Definition: The cavitation surface tension coefficient (kcal/mol/A^2).
tanh-beta0
Details
Type: Double Default: 0.9563 Definition: The coefficient beta0 for tanh rescaling of descreening integrals.
tanh-beta1
Details
Type: Double Default: 0.2578 Definition: The coefficient beta1 for tanh rescaling of descreening integrals.
tanh-beta2
Details
Type: Double Default: 0.0810 Definition: The coefficient beta2 for tanh rescaling of descreening integrals.
tanh-correction
Details
Type: Double Default: true Definition: If the neck descreening correction is being used, apply a smaller overlap scale factors as the number of bonded heavy atoms increases.