Dear Alain,
There is not a typo. In gaff2, n4 represents a sp3 Nitrogen bonded to four
heavy atoms, which is different from n4 in gaff.
In gaff2, we used nx, ny and nz to define sp3 Nitrogen bonded to four atoms
which include one, two or three hydrogen atoms. The epsilon parameters of
the potential wells are much smaller for these three atom types.
All the best
Junmei
On Tue, Oct 8, 2019 at 8:30 AM chaumont <chaumont.unistra.fr> wrote:
> Dear Amber Users,
> I want to use the GAFF v2.1 Force Field for my simulation and I see that
> non-bonded parameters for n4 atom types in gaff2.dat are
> 1.4028 for R and 3.8748 for epsilon. The value of epsilon seems extremely
> large to me so I was wondering if this value was correct or if it was a
> typo ?
>
> Thanks a lot in advance for the answers.
>
> Best regards,
>
> Alain Chaumont
>
> Laboratoire de Modélisation et Simulations Moléculaires
> 4, rue B. Pascal
> 67000 Strasbourg
> France
>
>
>
>
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Received on Wed Oct 09 2019 - 11:00:02 PDT
