Non-polar Solvation Parameters

apolar

apolar            = yes

This will specify whether to do non-polar calculation. Value yes will allow the calculation whereas value no will disable the calculation.

SASA model

gamma

gamma            =  0.02267

This specifies the surface tension proportionality term (\(\text{kJ mol}^{-1} \text{Å}^{-2}\)) of the solvent. With gamma = 0, SASA energy is NOT calculated.

sasaconst

sasaconst        = 3.84928

Offset or constant \(c\) in (\(\text{kJ mol}^{-1}\)) from \(E = \gamma . \text{SASA} + c\)

sasrad

sasrad           = 1.4

Solvent probe radius in Å to calculate solvent accessible surface area.

SAV model

press

press            = 0.234304

This specifies the solvent pressure proportionality term (\(\text{kJ mol}^{-1} \text{Å}^{-3}\)). With press = 0, SAV energy is NOT calculated.

savrad

savrad           = 1.29

Solvent probe radius in Å to calculate solvent accessible volume.

savconst

savconst         = 0

Offset or constant \(c\) in (\(\text{kJ mol}^{-1}\)) from \(E = \gamma . \text{SAV} + c\)