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_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.
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.