Szybki TK 1.7.5¶
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::SetUseCurrentChargeswhich until now could be applied only to MMFF94 force field for solvation and protein-ligand interaction.
OEOptType.SD_CGcan now be passed to
OESz::OESzybki::SetOptimizerTypeto perform pre-optimization with 5 steps of steepest descent before either BFGS or CG optimization.
OESzybkiEnsembleResults.GetChargeTypeadded to return what type of partial charges were used for entropy estimation.
OESzybkiResults.GetTotalEnergyno longer includes the harmonic constraint energy.
OESzybkiResults.GetTotalEnergyWithHarmConstrainthas been added to return the total energy with the harmonic constraint energy included.
Minor bug fixes¶
OESz::OESzybki::SetEveryConfAM1BCCChargeswill 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.GetEntropywill no longer crash whenever a protein was set with
OESzybki.SetProteinand the environment was not
OESz::OESzybki::SetUseCurrentChargeswas ignored in Sheffield solvent second derivatives (default MMFF94 partial charges were used). This issue has been fixed.