import charge distribution

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1

Dear LAMMPS user

I want to calculate charge distribution of a charged Graphene sheet by Quantum Espresso and then import it to LAMMPS. I think it is impossible because we apply charges on atoms in LAMMPS.
I will appreciate if anyone could help me?

Best regards
reza

2

Dear LAMMPS user

I want to calculate charge distribution of a charged Graphene sheet by
Quantum Espresso and then import it to LAMMPS. I think it is impossible
because we apply charges on atoms in LAMMPS.
I will appreciate if anyone could help me?

help you how?

3

how can I import charge distribution of charged Graphene sheet to the LAMMPS?

4

how can I import charge distribution of charged Graphene sheet to the
LAMMPS?

this is not really a LAMMPS specific problem.

please search the literature for strategies to represent a charge
distribution with point charges. there are plenty. find one that is
suitable to your specific needs and use of force field. transferring
charge distributions from quantum mechanical calculations to point
charges is a common process in force field parameterization. in fact,
you may be required to use the same methodology to be consistent with
the choice of force field for the rest of your system, which may even
require re-doing the graphene sheet calculations to better match what
is typical for the given force field.

axel.