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[lammps-users] QMMM with lammps
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[lammps-users] QMMM with lammps

From: daniele selli <daniele.selli@...7246...>
Date: Mon, 20 Nov 2017 10:16:58 +0100

Dear All,

I would like to use lammps to perform QMMM calculations using our
own QM-MM interface.
In order to do that, we need lammps to handle external charges. This means
that 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.
Does lammps allows to calculate forces on point charges?
If yes, which is the command to do that?

Thank you all for your willingness,

Daniele Selli