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