Hi Ming,
First of all you need to compute the Electrostatic potential (using
population analysis of Merz-Kollman) using QM programs such as Gaussian or
GAMESS. Once you have the above said ESP points, you can do RESP using
Antechamber module of Amber. 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.
Best Regards
Ravi
At 09:44 PM 12/18/2006, you wrote:
>Dear Amber users,
>
>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?
>
>Thanks,
>Mingfeng
>
>
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Received on Wed Dec 20 2006 - 06:07:36 PST
