Szybki TK 1.9.1

New features

• 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).

Minor bug fixes

• 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.

Documentation fixes

• 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.