AMBER Archive (2008)

Subject: Re: AMBER: Which CO2 potential?

From: gustavo.seabra_at_gmail.com
Date: Wed Jul 23 2008 - 22:32:58 CDT

Hi,

AFAIK, Amber doesn't have parameters for CO2. I believe that, in your
situation, your best bet is to generate the parameters yourself. You
can use Antechamber to generate GAFF parameters for it. Take a look
at:
www.ambermd.org/tutorials/basic/tutorial4/index.htm
For details on using Antechamber.

HTH,
Gustavo.

On 7/23/08, Jones de Andrade <johannesrs_at_gmail.com> wrote:
> Hi all.
>
> I have a really direct question: I have to make a few simulations involving
> interation of CO2 molecules with other, with the other molecules, solvents,
> etc, all within the AMBER ff.
>
> Which potential should I choose to describe the CO2 molecule? Any
> suggestion, please?
>
> Thanks a lot in advance,
>
> Jones
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