Hello,
I have a new radial, two body pair style in lammps, obtained modifying
pair_morse.cpp and pair_morse.h. Everything seems to work well, but I wanted to
ask if there can be compatibility issues with the heat current computation
(compute_heat_flux.cpp) and if there is something to be modified that can be
tricky (I have no runtime errors).
Thanks a lot,
Aris
Hello,
I have a new radial, two body pair style in lammps, obtained modifying
pair_morse.cpp and pair_morse.h. Everything seems to work well, but I wanted to
ask if there can be compatibility issues with the heat current computation
(compute_heat_flux.cpp) and if there is something to be modified that can be
tricky (I have no runtime errors).
fix heat operates on the kinetic energy, while pair styles usually
only affect the potential energy, why should there be a conflict?
so unless your pair style does something exotic that will mess up the
model that you want to establish with fix heat, i don't see why there
should be a problem.
axel.