reaxFF and external electrostatic Field

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Hi,

We are using LAMMPS with REAXC. We tried the fix "efield" to apply an external electric field to the system. However, this fix only add a force to the charged atom but do not modify the charge equilibration (as done by qeq/relax).

In QTPIE approach, the external electrostatic field is used to compute the new charges in order to take into account the polarization effects.

I'm wondering if there any simple way to incorporate this feature in LAMMPS ?

Many thanks for your help,

Olivier

1 Like
2

If you want an external E field coupled to the charge-equilibration,
then you (or someone) would have to write code to do that.

Steve