Hello, I am a freshman to use LAMMPS for atomistic simulations.
I want to get equilibrium lattice of a nanorod at finite temperature.The nanorod has free surface in x and y direction and periodic boudnary in z direction. Initial configuration is prepared with lattice constant at 0K.
Should I use “fix npt” command? if not, how should I do?
Thanks!
I want to get equilibrium lattice of a nanorod at finite temperature.The
nanorod has free surface in x and y direction and periodic boudnary in z
direction. Initial configuration is prepared with lattice constant at 0K.
Should I use "fix npt" command? if not, how should I do?
By using this fix, the volume of your rod can change to the
equilibrium volume for this configuration, and excessive heat (e.g.
due to too close-packed atoms for this temperature) is absorbed by
the thermostat. Sounds reasonable to me.
Regards,
Tobias