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

[Hannes Loeffler]

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.