It is right for N in N-acetylpyrrole to be assigned as "n". The atom type
definition priority does not change in GAFF2 (same as that of GAFF).
All the best
Junmei
On Mon, May 8, 2017 at 1:13 AM, Matsuura, Azuma <
matsuura.azuma.jp.fujitsu.com> wrote:
> Dear all,
>
> The nitrogen atom in a pyrrole molecule should be assigned as "na" by
> its definition, and acutually Antechamber does. However, that in
> N-acetylpyrrole is assigned as "n" by Antechamber.
>
> Is it correct?
>
> In the earlier version of gaff.dat, the following message is listed;
>
> "Defination priority of nitrogen: n>n3, n>n4, n>nh, n2>n, no>n, na>n,
> n4>nh"
>
> Is it still in effect?
>
> Thanks in advance.
>
> All the best.
> --
> Azuma Matsuura
>
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Received on Mon May 08 2017 - 08:30:04 PDT
