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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Received on Fri Nov 17 2017 - 04:00:02 PST
