[lammps-users] pair_write

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1

Dear Lammps users,

Is pair_write command calculate the inter atomic forces between two atoms as a function to inter atomic distances? Can I calculate the inter atomic forces while considering the EAM potential from this command? What is the meaning of outer and inner cut off distances?

Thanks in advance.

2

You can use pair_write with EAM, but you'll only get the pairwise
part of the potential. The other part comes from density of
surrounding atoms at an atom, so it's not really a well-defined
quantity for a single pair of atoms.

Steve

3

The inner/outer cutoffs are described in the doc page. You are
tabulating the potential as a function of distance between 2 end points.

Steve