Charge models

Insert text here.

Cheminformatics charge models

Assign Gasteiger-Marsili sigma partial charges (gasteiger)

Assign MMFF94 partial charges (mmff94)

Special charge models

Assign Electronegativity Equilization Method (EEM) atomic partial charges (eem)

Assign QEq (charge equilibration) partial charges (Rappe and Goddard, 1991) (qeq)

Assign QTPIE (charge transfer, polarization and equilibration) partial charges (Chen and Martinez, 2007) (qtpie)