Dear lammps users,
I simulated a box of ionic liquid using:
pair_style lj/cut/coul/long 11
kspace_style pppm 1.0e-4
I wanted to know the Etot(=internal energy) is the total energy( ideal+non-ideal) or just non-ideal energy?
I mean, I have an equation of state and I want to compare it with the energy of lammps output:
Ein=RT[(ein(T)/2)*rho^2+ fin(T)*rho + (gin(T)/4)*rho^4]+ F(T)
F(T) is ideal contribution of internal energy and other parts of formula are non-ideal contribution of internal energy, I wanted to know the total energy of lammps output is which one ( F(T)+other parts or just other parts)??
I will be really thankful if someone help me with this exhausting problem.