AMBER Archive (2008)

Subject: Re: AMBER: Electrostatic Energy Components

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Sat Nov 22 2008 - 11:42:53 CST

yes it is very important to find out immediately! Junmei, can you
please clarify if gaff is fit to the QM profile, or the QM-MM profile?

On Sat, Nov 22, 2008 at 12:21 PM, Ross Walker <ross_at_rosswalker.co.uk> wrote:
> Hi Balazs,
>
>> Based on this, and on our previous mailing with Junmei, we think that
>> they made a mistake in the parameter fitting during the development of
>> the GAFF forcefield. He used only the QM profile, and not the 'QM-MM_1'
>> profile. Is this mean that the torsional parameters were obtained not in
>> the correct way?
>
> This would be bad... Is the exact fitting method he used described in detail
> anywhere? It may be in the GAFF paper but I didn't look that closely and
> don't have it to hand at the moment.
>
> Perhaps Junmei can comment here.
>
> All the best
> Ross
>
>
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> |\oss Walker
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