Hi,
what do you think is the best way of quenching a system to 0K ?
Say I have a simple crystalline system that I want to cool down to 0K slowly
starting at 300K. The pressure should be kept 0 at all times, i.e. I also
want to use pressure control to relax the simulation cell as well as the
atomic positions.
The normal NPT fix doesn't work since 0K cannot be used as a target
temperature. When I use it, LAMMPS stops with an error message at some point
when the temperature falls below a critical temperature.
So what is your recommendation? Should I better use the temp/rescale or the
langevin fix? But what about physical correctness? I thought that the
Nose/Hoover thermostat is the best choice because it affects the ensemble
statistics as little as possible...
I think cooling a system down to 0K is a very common problem so there should
be plenty of experience here in the LAMMPS users community. Maybe you any
advice for me.
I used to work with another MD code that implements the Berendsen thermostat
which allows 0K as target temperature and is physically realistic at the same
time. I would be very happy to see this thermostat being implemented in
LAMMPS at some time.
Regards
Alex