Dear LAMMPS users,
Hello,
Excuse me, what is the difference between minimize relaxation and nvt/npt relaxation in lammps? If I use minimize relaxation, do I still need to perform nvt/npt relaxation, or can I directly perform nvt/npt relaxation without minimizing relaxation?
I hope I can explain in detail as much as possible to help understand.
Thank you all for your answers in advance.
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Minimize does a minimization, that is it searches for a minimum energy configuration. That ignores kinetic energy and temperature.
A relaxation with fix npt or fix nvt is an equilibration, that is it tries to bring the system into equilibrium for the given thermodynamic state.
There is only one minimum energy state but many equilibrium state. Please refer to a text book on statistical mechanics to learn more about this topic.
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