I’m new to LAMMPS and I’d like some orientation to add a new force field. Reading the
LAMMPS Developer Guide I understood I should implement a fix, however, reading the
online documentation (http://lammps.sandia.gov/doc/Section_modify.html), I came
accross the sentence
“In LAMMPS, a "fix" is any operation that is computed during timestepping that alters
some property of the system. Essentially everything that happens during a simulation
besides force computation, [...]”
and now I’m not sure.
The idea is to add new contributions to the interatomic force filed, considering also
their contribution to the total potential energy. Everything a function of position.
It seemed at first that fix addforce was what I need. According to the documentation
"[...] Thus it is easy to specify a spatially-dependent force field with optional time-
dependence as well."
In the foce calculation I'll be considering, a procedure of self-consistency will be
used, so I think I'll also need to be able to repeat timesteps.
What should I be looking for in LAMMPS to implement my modifications?
Any help appretiated.