Szybki TK 1.9.1¶
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::SetForceFieldTypehas been changed. Previously, the method returned
void. Now it validates the input parameter and returns
trueif the force field selection is valid and
When performing a constrained minimization using the
OEProteinElectrostatics.SolventPBForceselectrostatic 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.GetRotEntropyhad been incorrectly described as J/(mol K). In fact, both methods return entropy in cal/(mol K). This error has been fixed.