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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Received on Fri Mar 15 2013 - 08:30:04 PDT
