>> I believe you mean ff99SB, right?
Yes indeed I mean ff99SB,
>> Have you tried to use GAFF?
For the first test i would prefer to use ff99SB, since this force field and
GAFF have a lot of common parameters. So in ff99SB or GAFF, what are the
best for N and O atoms for TMAO?
Thank you again for your response.
2012/11/1 Gustavo Seabra <gustavo.seabra.gmail.com>
> Have you tried to use GAFF? And, I believe you mean ff99SB, right?
>
> Gustavo Seabra
> Professor Adjunto
> Departamento de Química Fundamental
> Universidade Federal de Pernambuco
> Recife - PE - Brasil
> +55-81-2126-7450 x5023
>
>
>
> On Nov 1, 2012, at 9:39 AM, sa wrote:
>
> > Dear all,
> >
> > I would like to use (in the first approximation) the Amber ff99 force
> field
> > to simulate TMAO in water In your opinion, what are the best atom types
> > available in this force field for the N and O atoms
> >
> > Thank you for your help
> >
> > SA
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Received on Thu Nov 01 2012 - 07:30:04 PDT
