[lammps-users] Siilicon Nitride Potential

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1

Dear Steve and all,
I have recently started using Lammps for Silicon nitride simulations, with the Tersoff potential.
While I am able to run simulations with the Tersoff parameters, I would like to try other alternatives.
so my question is

  1. Is it possible to use a combination of two sets of potentials? for example Morse+charge based interactions
    at longer distances. I can see that this can be accomplished with pair_style table, but I need to include
    some 3 body interactions as well.
  2. I am specifically trying to incorporate a potential of the form by Mariam, Gastreich (J.Mol.Struc - Theochem -506
    pp107-129), would it be easier if i make a local code for myself or is something along those lines in development
    at Lammps?
    Thanks and regards,
    -Maha
2

You can use pair_style hyrbrid (with an optional overlay) to use
multiple potentials. The Morse part could be pair morse or tabulated
via pair table.

For a new potential, you would have to write a new pair style. If you
do this (in the LAMMPS form), we would be happy to add it to the
distribution.

Steve