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