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[lammps-users] total Energy
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[lammps-users] total Energy


From: Hossein Geraili <geraili.hsn@...24...>
Date: Sat, 19 Aug 2017 21:21:14 +0430

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.
Best regards
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