Hello all,

I would like to know whether any of the pair-wise potentials currently implemented in lammps has the following functional forms:

a) K*(Bi+Bj)*exp((Ai+Aj-r)/(Bi+Bj))

and

b) (Ci*Cj)/r^6

where K, A, B and C are parameters of the potential (user-defined) and r is the distance between a pair of atoms

If the functional form is not available alone but it’s part of a larger function where certain terms can set to be zero that would work too.

Thanks a lot!

Hello all,

I would like to know whether any of the pair-wise potentials currently

implemented in lammps has the following functional forms:

a) K*(Bi+Bj)*exp((Ai+Aj-r)/(Bi+Bj))

and

b) (Ci*Cj)/r^6

where K, A, B and C are parameters of the potential (user-defined) and r

is the distance between a pair of atoms

If the functional form is not available alone but it's part of a larger

function where certain terms can set to be zero that would work too.

please review the LAMMPS manual. all available potentials are documented.

i doubt that anybody will do this kind of work for you.

if you don't see it there, it is not available directly, but it may be

possible to use pair style table.

axel.

The list of force fields implemented in LAMMPS can be found here: http://lammps.sandia.gov/doc/pair_style.html

Pair_style buck looks similar.

If you don’t find your desired potential, you can always tabulate it and use pair_style table.

Michal