Dear Lammps users,
I was wondering if there is kind of thermostat in lammps which takes the vibration of bonds into account? ( where we use reactive forcefields)
Regards
Simin
Dear Lammps users,
I was wondering if there is kind of thermostat in lammps which takes the vibration of bonds into account? ( where we use reactive forcefields)
what is available in LAMMPS is listed in the manual! please have a
careful look yourself, to see, if there is anything that you are
looking for.
to the best of my knowledge all of the per-atom thermostats consider
*all* motions of those atoms and that would include bond vibrations.
for reactive force fields there are no explicit bonds anyway, and
degree of bonding is typically computed on-the-fly as a "bond order"
parameter.
axel.