[gmx-users] Software generating gaff for gromacs with am1bcc charges

[Andrian Saputra]

Thanks hannes, in my qmmm system, qm parts consist of 100 atoms...
Pada tanggal 3 Jun 2016 13.30, "Hannes Loeffler" <Hannes.Loeffler at stfc.ac.uk>
menulis:

> On Fri, 3 Jun 2016 12:47:34 +0700
> Andrian Saputra <andrian.chem at gmail.com> wrote:
>
> > Hi all, can anyone suggest me whats softwares can produce gaff
> > topology for gromacs with am1bcc charges automatically for 100-200
> > atoms ?
>
> All the software I'm aware of wraps around antechamber and so won't do
> any magic to fix problems with the input structure.  With that number
> of atoms I also wonder what that particular molecule is and whether
> you better split that into smaller pieces.
>
>
> > I tried antechamber and always found error...
>
> That's an entirely useless statement and nobody will be able to help
> you with that.  You may want to go through the relevant AMBER tutorial
> to learn how to use the tool and ask antechamber specific questions on
> the AMBER mailing list.
>
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