Charge calculations on each atom in ReaxFF

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1

Hello Lammps users

I am performing tensile test on BN using ReaxFF, in which charges are assigned to each atom and these charges are equilibrated at each step. I want to know whether I can print charge values on any atom types at each step? For example I need charge on any boron/nitrogen atom at any location in the sheet.

Thanks

Rajesh

2

Hello Lammps users

I am performing tensile test on BN using ReaxFF, in which charges are
assigned to each atom and these charges are equilibrated at each step. I
want to know whether I can print charge values on any atom types at each
step? For example I need charge on any boron/nitrogen atom at any location
in the sheet.

​yes, you can. look for atom property "q"

​http://lammps.sandia.gov/doc/dump.html

​axel.​

3

I checked it already. That means you make a group with single atom and compute charge. Also with dump command we can dump the charge on each atom. I am right??

4

yes, why not just try it and see?

Steve

5

OK. Thank you Steve.