class OEAM1BCCELF10Charges : public OEELFCharges
Charge engine input to
to assign AM1 Mulliken-type partial charges with bond-charge corrections
using the electrostatically least-interacting functional group (ELF) technique.
The input must be a 3D multi-conformer molecule with a number of atoms no larger than the default AM1BCC maximum. AM1BCC parameters must be available for each atom and bond type.
new OEELFCharges(new OEAM1BCCCharges(), 10)
The following methods are publicly inherited from OEELFCharges:
The following methods are publicly inherited from OEChargeEngineBase:
OEAM1BCCELF10Charges() OEAM1BCCELF10Charges(const OEAM1BCCELF10Charges &rhs)
Constructor. There are no options for this charge engine.