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.
Ray
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.