# OESzybkiSolventOptions¶

class OESzybkiSolventOptions


This class represents options related to solvent modeling in szybki.

## Constructors¶

OESzybkiSolventOptions()
OESzybkiSolventOptions(const OESzybkiSolventOptions &)


Default and copy constructors.

## operator=¶

OESzybkiSolventOptions &operator=(const OESzybkiSolventOptions &)


unsigned int GetAtomicRadiiType() const


Returns the type of atomic radii used for PB calculations, as an unsigned int from the OEAtomicRadii namespace.

## GetCavitySolventParameter¶

double GetCavitySolventParameter() const


Returns the microscopic surface tension coefficient (in kcal/(mol A**2)) used in hydrophobic ligand solvation model.

## GetSaltConcentration¶

double GetSaltConcentration() const


Returns the value of salt concentration in moles/liter (M).

## GetSolventDielectric¶

double GetSolventDielectric() const


Returns the value of solvent dielectric constant for the protein-ligand system.

## GetSolventModel¶

unsigned int GetSolventModel() const


Returns the type of solvent model used for the calculations of solution ligands, as an unsigned int from the OESolventModel namespace.

void SetAtomicRadiiType(const unsigned int)


Sets the type of atomic radii to be used for PB calculations, as an unsigned int from the OEAtomicRadii namespace.

## SetCavitySolventParameter¶

void SetCavitySolventParameter(const double)


Sets the microscopic surface tension coefficient (in kcal/(mol A**2)) used in hydrophobic ligand solvation model. The default value is set to be 0.025 kcal/(mol A**2). Smaller values usually in the range 0-10 kcal/(mol A**2) usually reflects a combined hydrophobic solvation effect of cavitation and solute-solvent vdW interactions.

## SetSaltConcentration¶

void SetSaltConcentration(const double)


Sets the value of salt concentration in moles/liter (M). By default a zero salt concentration is assumed. Values higher than 0.08 should not be used and are not supported.

## SetSolventDielectric¶

void SetSolventDielectric(const double)


Sets the value of solvent dielectric constant for the protein-ligand systems in PB calculations. The default value of solvent dielectric constant is set to 80.0.

## SetSolventModel¶

bool SetSolventModel(const unsigned int)


Sets the type of solvent model used for the calculations of solution ligands, as an unsigned int from the OESolventModel namespace. Method returns false when the invalid selection is chosen, true otherwise.

## SetChargeEngine¶

void SetChargeEngine(const OEProton::OEChargeEngineBase&)


Sets the charging engine to obtain partial charges used for solvation calculation by passing in an OEChargeEngineBase instance.

### SetUseCurrentCharges¶

void SetUseCurrentCharges()


Sets the charging engine to work with the existing charges. This command is equivalent to using the OESzybkiSolventOptions.SetChargeEngine method with an OEChargeEngineNoOp instance as input.