Re: [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" 
menulis:

> On Fri, 3 Jun 2016 12:47:34 +0700
> Andrian Saputra  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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Re: [gmx-users] Software generating gaff for gromacs with am1bcc charges

[Hannes Loeffler]

On Fri, 3 Jun 2016 12:47:34 +0700
Andrian Saputra  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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[gmx-users] Software generating gaff for gromacs with am1bcc charges

[Andrian Saputra]

Hi all, can anyone suggest me whats softwares can produce gaff topology for
gromacs with am1bcc charges automatically for 100-200 atoms ?
I tried antechamber and always found error...

Thank you
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