Re: [Open Babel] Partial charge on OSX system

[Geoffrey H. <geo...@gm...>]

>  I would like to use openbabel to generate the partial charge of my molecules. I could use the mmff partial charge method. But I still need to use qeq method. But it shows system could not find qeq. 

What version of Open Babel did you install? Can you give more specifics on "shows system could not find qeq"?

This is on my MacBook (running 10.10.x):

[ghutchis@Alumina] mol2: obabel -L charges
eem    Assign Electronegativity Equilization Method (EEM) atomic partial charges
eqeq    Assign EQEq (charge equilibration) partial charges.
gasteiger    Assign Gasteiger-Marsili sigma partial charges
mmff94       Assign MMFF94 partial charges
none    Clear all partial charges
qeq    Assign QEq (charge equilibration) partial charges (Rappe and Goddard, 1991)
qtpie    Assign QTPIE (charge transfer, polarization and equilibration) partial charges (Chen and Martinez, 2007)


Cheers,
-Geoff