[lammps-users] Molecular Dynamics simulations of quench/annealing

Dear all,
I'm sorry if I am a bit off topic but relying on the know-how of the
lammps community is very tempting :slight_smile:

I would like to know if you are aware of useful references about
schemes to perform simulation on non-equilibrium processes as fast
cooling/heating processes (like for example gelification).
One can already simulate these with using lammps by means of velocity
rescaling or Nose'-Hoover algorithms. Is the application of these
straightforward or some issues (take a colloid in a solvent that transfers heat slowly, so that temperature gradients that remain relevant for a while before leveling out play a role) are just put under the rug when one does so?

Thanks for your attention,

Davide Fiocco

There are many ways to mask model errors with
a thermostat, many of them exacerbated by the
short timescale of MD. You would need to be
careful with a system that has disparate length and
timescales. E.g. colloids in solvent.

Steve