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.