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 returnedvoid
. Now it validates the input parameter and returnstrue
if the force field selection is valid andfalse
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
andOESzybkiResults::GetRotEntropy
had been incorrectly described as J/(mol K). In fact, both methods return entropy in cal/(mol K). This error has been fixed.