Quacpac TK 2.1.0

New features

• The OEDesignUnitComponents.CounterIons molecule components are now charged with the metal charge engine for design unit charges.

• A new class, OEOptimizedAM1, has been added that obtains optimized OEAM1 Mulliken-type partial charges.

• Two new classes, OEELF and OEELFOptions, have been added that allow selecting conformers from a given ensemble using the electrostatically least-interacting functional group (ELF) technique.

• A new method, OEBCCPartialCharges, has been added that calculates bond correction partial charges.

• A new method, OESymmetrizePartialCharges, has been added that makes partial charges symmetric based on molecule topology.

• A new method, OEAM1Results.GetBondOrders, has been added to OEAM1Results that provides access to all the bond orders in a list.

Minor bug fixes

• The following methods now return bool instead of a void:

  • OEAM1Options.SetMaxScfIter

  • OEAM1Options.SetNumericGradDelta

  • OEAM1Options.SetSCFTolerance

  • OEAM1Options.SetSemiMethod

• OEAssignCharges with OEELFCharges now outputs the correct set of conformers selected using the ELF technique.

• The number of diverse conformers needed to select and use for charge calculation is now automatically adjusted when the desired OEELFOptions.SetElfLimit is higher than the number of initial conformers selected based on OEELFOptions.SetPercent and the input number of conformers in the molecule.

• OEEnumerateTautomers no longer throws a fatal error when when no tautomers are found.