[lammps-users] help regarding equilibration of metal atoms

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1

I want to equilibrate my metal block at 300 K. which is the best way to do equilibration? whether to use NPT or NVT. When I am using fix NPT, the fluctuation in the temperature is more. how to reduce the fluctuations? what is the acceptable level of fluctuation in temperature, is +/- 10 K acceptable?

Thanks and regards

Karthik V

2

If you want the volume to be fixed, use NVT, else use NPT. The
size of fluctuations depends on the number of atoms and will be
bigger if you are also varying the volume. 10K is reasonable.

Steve

3

In Nose-Hoover, Berendsen, Langevin thermostats which one is best for equilibrating metal block at room temperature?
Nose-Hoover thermostating the fluctuation is there, in berendsen thermostating there is no fluctuation in temperature. Is it correct, if there is no temperature variation from requested one?

Thanks and regards

Karthik V

4

There is no "best" thermostat. They all do different things
based on different assumptions. Any of them should basically
work if all you want to do is equilibrate the temperature of
a system in equilibrium.

Steve