Hello,
I am making a LAMMPS add-on to parameterize potentials and I would like to be able to add an angular term to a hybrid pair_style.
I would really like to be able to add angular dependency without having to read in angle_coeff from a data or restart file. Is this possible?
Here is an example of my input script:
Hello,
I am making a LAMMPS add-on to parameterize potentials and I would like to
be able to add an angular term to a hybrid pair_style.I would really like to be able to add angular dependency without having to
read in angle_coeff from a data or restart file. Is this possible?
no. this doesn't make sense. there is a conceptual difference between
an explicit angular potential for explicitly defined angles (which
will then usually turn off the corresponding non-bonded interactions
between those atoms) and having an interaction between triples of
atoms. the latter is much easier implemented as an extension to a pair
style. look at manybody potentials like stillinger-weber or tersoff.
axel.
I’ll add that the conceptual difference is whether the
angle interactions are permanent (then use an angle style)
or depend on the atom conformation as in EAM or Tersoff
or other bond-order potentials (then use a pair style).
Steve