Szybki TK 1.7.5

New features

  • User partial charges can be used in the combined AMBER-MMFF force field introduced in the version 1.7.3. This is done with the method OESz::OESzybki::SetUseCurrentCharges which until now could be applied only to MMFF94 force field for solvation and protein-ligand interaction.

  • OEOptType::SD_BFGS and OEOptType::SD_CG can now be passed to OESz::OESzybki::SetOptimizerType to perform pre-optimization with 5 steps of steepest descent before either BFGS or CG optimization.

  • OESzybkiEnsembleResults::GetChargeType added to return what type of partial charges were used for entropy estimation.

  • OESzybkiResults::GetTotalEnergy no longer includes the harmonic constraint energy. OESzybkiResults::GetTotalEnergyWithHarmConstraint has been added to return the total energy with the harmonic constraint energy included.

Minor bug fixes

  • OESz::OESzybki::SetEveryConfAM1BCCCharges will now preserve the existing partial charges from the input molecule when using AM1BCC charges for PB, Sheffield and Coulomb protein-ligand interactions. In previous versions MMFF94 charges were attached to the output molecule.

  • When calculating ligand entropy, analytical calculation of second order derivatives in solution no longer misses the Hessian components coming from solvent forces.

  • OESzybki::GetEntropy will no longer crash whenever a protein was set with OESzybki::SetProtein and the environment was not OEEnvType::Protein.

  • Method OESz::OESzybki::SetUseCurrentCharges was ignored in Sheffield solvent second derivatives (default MMFF94 partial charges were used). This issue has been fixed.