OEEnsemble

The OEEnsemble namespace encodes symbolic constants representing various types of OESzmap calculation ensemble values (the results of calculations over all orientations of the probe). In general, these are built by Boltzmann summation of OEComponent values.

See also

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).

InteractionPlusVDW

Minimum value of the sum of the interaction energy and the van der Waals energy (kcal/mol). This value is used to determine if a point is clashing.

OrderParam

Fractional entropy loss from electrostatics. Value ranges from 0.0 (unconstrained, all orientations equivalent) to 1.0 (completely fixed, single orientation dominates).

CalcPoint

Calculations performed: 1.0; no calculation: 0.0.

Mask

Clash: 0.0; not a clash: 1.0.

NeutralDiffDeltaH

Charged probe - neutral probe enthalpy difference (kcal/mol).

NeutralDiffTDeltaS

Charged probe - neutral probe entropy difference (kcal/mol).

NeutralDiffDeltaG

Charged probe - neutral probe free energy difference (kcal/mol).

NeutralDeltaH

Enthalpy of neutral probe vs continuum (kcal/mol).

NeutralTDeltaS

Entropy of neutral probe vs continuum (kcal/mol).

NeutralDeltaG

Free energy of neutral probe vs continuum (kcal/mol).

VacuumDiffDeltaH

Probe - vacuum probe enthalpy difference (kcal/mol).

VacuumDiffDeltaG

Probe - vacuum probe free energy difference (kcal/mol).

DeltaH

Enthalpy of probe vs continuum (kcal/mol).

TDeltaS

Entropy of probe vs continuum (kcal/mol).

DeltaG

Free energy of probe vs continuum (kcal/mol).

NumTypes

Number of OEEnsemble types.

Default

Default type. Same as OEEnsemble::NeutralDiffDeltaG.