I am trying to set up a Coulomb + buck+ morse interaction potential
for an oxide simulation.
pair_style hybrid/overlay buck/coul/long 11.0 morse 5.0
pair_coeff 1 1 buck/coul/long 17743.64 0.3270220 0.0 11.0
pair_coeff 1 2 buck/coul/long 41772.49 0.3270220 0.0 11.0
pair_coeff 2 2 buck/coul/long 98341.85 0.3270220 17.344 11.0
pair_coeff 2 2 morse 34.75907 1.65 2.369 5.0
However, I got a warning : System is not charge neutral, net charge = 1.2
Is there a way to neutralize the system before the run?
thanks.
2009/9/6 Isak <sakyamu@…24…>
I am trying to set up a Coulomb + buck+ morse interaction potential
for an oxide simulation.
pair_style hybrid/overlay buck/coul/long 11.0 morse 5.0
pair_coeff 1 1 buck/coul/long 17743.64 0.3270220 0.0 11.0
pair_coeff 1 2 buck/coul/long 41772.49 0.3270220 0.0 11.0
pair_coeff 2 2 buck/coul/long 98341.85 0.3270220 17.344 11.0
pair_coeff 2 2 morse 34.75907 1.65 2.369 5.0
However, I got a warning : System is not charge neutral, net charge = 1.2
Is there a way to neutralize the system before the run?
Lack of charge neutrality almost always indicates a problem with the data file: either one or more charges have been incorrectly set (for instance, using the charge on a type 1 atom for a type 2 atom), or the system has otherwise been improperly constructed (incorrect number of one or more of the atom types).
–AEI