Dear Prof. Case,
Yes the charges in MOL2 is near to ESP charges from Gaussian. I downloaded
R.E.D tools, I will see them.
Many thanks for your help.
Best regards,
Safwat
On Fri, Mar 15, 2013 at 6:24 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Fri, Mar 15, 2013, safwat abdel-azeim wrote:
>
> >I just used the same command with changing the output format from mol2
> into
> >pdb and the charges I got it from punch file.
>
> I've never used or looked at the punch file, and I am guessing that things
> in
> there are suspect. Do the charges in the mol2 file look reasonable (e.g.
> qualitiatively like the ESP charges Gaussian comes up with?)
>
> You might also want to consult the R.E.D. project, which has lots of nice
> tools to help in getting RESP charges. See the link on the Amber web page.
>
> ...dac
>
>
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>
--
-----------------------------------------------------------
Safwat Abdel-Azeim, PhD
Computational Chemistry (Modeling of Biomolecules)
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Received on Fri Mar 15 2013 - 11:00:02 PDT
