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Implicit Solvent

chemically-aware-neck-scale

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.

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

Details
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.