charge in reax/c simulations

Dear Sir/Madam,

I would like to ask if there is a way to add a non-zero total initial
charge to the whole system or a part of it in reax/c simulations.
Thank you,

Osvalds Verners

No, the current implementation of fix qeq/reax enforces system charge neutrality. This limitation may be lifted in a newer implementation that is under development.


In principle, this can be done, but the current implementation
converges the total charge to be zero. We have found that trying to
conserve a non-zero total charge increases the number of iterations
required. It also raises some interesting questions about what it
means to do charge-equilibration with non-zero total charge.