Glad to help. Those forces are necessary for QM/MM dynamics.
Gustavo.
-----Mensagem Original-----
De: "daniele selli" <daniele.selli.unimib.it>
Enviada em: 17/11/2017 11:11
Para: "AMBER Mailing List" <amber.ambermd.org>
Assunto: Re: [AMBER] AMBER QM/MM Point charges
That's what I wanted to know.
By the way, not all MM codes calculate forces on external charges (e.g.
lammps).
Thank you for your fast reply.
Cheers
Daniele
2017-11-17 12:49 GMT+01:00 Gustavo Seabra <gustavo.seabra.gmail.com>:
> What do you mean by “external point charges”?
>
> The QM region sees the atoms in the MM regions as point charges. At each
> MD step, the forces on the QM atoms due to the MM point charges are
> calculated, as well as the forces on the MM charges due to interaction with
> the QM atoms.
>
> —
> Gustavo Seabra.
>
>
>
> > Em 17 de nov de 2017, à(s) 08:05, daniele selli <daniele.selli.unimib.it>
> escreveu:
> >
> > Dear All,
> >
> > I would like to know if the AMBER software allows for
> explicit-interaction
> > QM/MM simulations.
> > This means that AMBER should be able to handle external point charges
> > (the one from the QM part of the calculation) and calculate forces on
> > them (at each MD step). Does AMBER allow that?
> >
> > Thank you all for your willingness,
> > Daniele
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>
>
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Received on Fri Nov 17 2017 - 14:00:02 PST
