Is there anyone know the answer and help me? Thanks
On Mon, 23 Apr 2018, 18:20 roja rahmani, <roja.rhmn.gmail.com> wrote:
> Hi,
>
> I want to make .itp file for capped amino acids (with N-methylamid and
> acetyl group) compatible with GROMACS for AMBER-99 ff.
> Is it possible to do it with antechamber DIRECTLY? or i should make some
> changes?
>
> Are these amino acid's charges extractable by optimization in gaussian
> (b3lyp/631g(p)) (mulikene charge), how about connectivities? Are they
> reliable?
>
> best regards
>
> -Roja
>
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Received on Mon Apr 23 2018 - 13:30:02 PDT
