Previously, the combination of IEFF force field and PB desolvation was restricted to
using ESP charges calculated along with atomic multipoles. This restriction has been
removed and IEFF for protein-ligand interaction can now be used together with the method
Return values of the methods OESz::OESzybkiOptions::SetExactVdWProteinLigand
and OESz::OESzybkiOptions::SetProteinFlexibilityRange have been changed
from void to bool. This change allows for verifying whether the options
have been successfully set.
When IEFF force field is selected, implying that molecular input files with
pre-calculated atomic multipoles have been used, the addition of explicit hydrogens is now disabled.
In very rare cases (for example, tetracyanoquinodimethane ligand), perception of bonding might not
correspond to the actual ab-initio pre-calculated structure, causing the IEFF
calculated energies to be incorrect.
Using external charges (see method OESz::OESzybkiOptions::SetUseCurrentCharges)
in the OEForceFieldType::MMFF_AMBER force field for protein-ligand Coulomb
interactions was failing unless the protein was eligible for correct AMBER charging.
This unnecessary condition has been removed: any atomic preassigned atomic charges
can now be used in combination with AMBER vdW protein-ligand interactions.
Entropy calculation at very low temperatures is now handled properly:
at 0 Kelvin, a value of zero is always returned.
At temperatures close to 0 Kelvin, calculation is attempted and a warning is issued
if the calculation fails.
OESzybkiEnsembleResults::HasEntropy (see above) might be used
to query if the OESzybkiResults object contains valid
Using IEFF/PB potential for bound ligand optimization in torsion space when
the ligand receptor is partially flexible did not always work.
This issue has been fixed.