Dear Lammps Users,
I am trying to implement NPT ensemble on my model. In my model, i am using a core-shell model to represent the anions. I am using 0.1 fs as my time step.
In the manual it is mentioned that in many models it is appropriate to use around 1000 time steps for the pressure and around 100 time steps for the temperature.
In the input file in.coreshell.thermostats (attached) he is using very small values in his NPT implementation; 0.04 for the temperature and 0.4 for the pressure.
This small values are also giving me the most reasonable behavior for my systems.
What are the mathematical/physical values for this coefficients? And what are the appropriate values for a system with a core-shell?
in.coreshell.thermostats (2.3 KB)