AMBER Archive (2006)

Subject: Re: AMBER: RESP charge fitting for HFIP

From: Raviprasad Aduri (rpaduri_at_chem.wayne.edu)
Date: Mon Dec 18 2006 - 21:46:05 CST

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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