OEComponent

The OEComponent namespace encodes symbolic constants representing various types of OESzmap calculation component values (the results of calculations on individual orientations of the probe). These components are used to determine OEEnsemble values.

See also

• SzmapBestOrientations example

Interaction

Poisson-Boltzmann electrostatic probe|context interaction energy (kcal/mol).

PSolv

(Protein) context desolvation penalty (kcal/mol).

WSolv

(Water) probe desolvation penalty (kcal/mol).

VDW

Van der Waals energy (kcal/mol, MMFF94).

ProbeBurial

Fractional probe burial. Value ranges from 0.0 (exposed) to 1.0 (completely buried).

NumTypes

Number of OEComponent types.