Zero point energy is now included in the free energy estimation of
conformations.
The accuracy of the solvation energy calculated in low dielectric solvents
(< 20) has been increased by doubling the size of the ZAP grid used in the
calculation (from 4 to 8 Angstroms).
The API for the method OESz::OESzybkiOptions::SetForceFieldType
has been changed. Previously, the method returned void. Now it
validates the input parameter and returns true if the force field
selection is valid and false otherwise.
When performing a constrained minimization using the
OEProteinElectrostatics_SolventPBForces electrostatic
model, a clash between a protein and a ligand where the square distance
exceeds 0.12 Angstrom2 will be detected and a warning
will be issued.
Units of the returned values for the methods
OESzybkiResults.GetVibEntropy and
OESzybkiResults.GetRotEntropy had been incorrectly
described as J/(mol K). In fact, both methods return entropy in cal/(mol K).
This error has been fixed.