Quoting Mingfeng Yang <mfyang.gmail.com>:
> Can anyone give some suggestions on how to fit charges for CF3CHOHCF3
> molecule by RESP? I am not very sure about which atomic charges should
> be equivalenced in the each of the two stages?
Quoting Raviprasad Aduri <rpaduri.chem.wayne.edu>:
> I believe that you want the three
> Fluorines attached to each Carbon to be equivalent, in which case I
> think you want to equivalence them during the second stage of RESP
> charge fitting.
I think the equivalencing procedure for CF3 is done is the 1st RESP stage.
Only methyl and methylene are equivalenced in the 2nd RESP stage in
the default RESP strategy...
With R.E.D. you could use the following atom names to generate
automatically the RESP inputs:
C1 F2 F2 F2 C3 O4 H4 C1 F2 F2 F2
See also trifluoroethanol project in REDDB.
regards, Francois
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Received on Wed Dec 20 2006 - 06:07:39 PST
