Please don't e-mail me directly. I'm sure others could answer your question on
the mailing list - it's why it exists.
I don't know what you mean by "linux" version. Do you mean you compiled from
source code?
Also, I don't know what you mean by "openbabel didn't work" since presumably if
you were able to use "obabel" to generate qeq charges, it worked.
Please be more specific. What error messages do you have? What programs are you
trying to use?
Best regards,
-Geoff
> On Jul 5, 2015, at 8:49 PM, Guoyi Li <guoy...@asu.edu> wrote:
>
> Hi Geoffrey,
>
> I am sorry disturbing you again.
>
> Could you please let me know how did you download and install your openbabel?
> I tried using linux version and I got the qeq. But the openbabel didn't work.
> Could you please give me the link or procedure you used? Thank you!
>
> Sincerely,
>
> On Sun, Jul 5, 2015 at 3:38 PM, Geoffrey Hutchison <geoff.hutchi...@gmail.com
> <mailto:geoff.hutchi...@gmail.com>> wrote:
>> 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
>
>
>
> --
> Guoyi Li
> Graduate Research Associate
> Email: guoy...@asu.edu <mailto:guoy...@asu.edu>
> School for Engineering of Matter, Transport and Energy
> Adaptive Intelligent Materials & Systems (AIMS) Center
> http://aims.engineering.asu.edu/ <http://aims.engineering.asu.edu/>
> Arizona State University
> P.O. Box 876106
> Tempe, AZ 85287-6106
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