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 - 07:00:03 PDT
