- #1
hosein
Dear all,
I am using molecular dynamics to calculate energy for ionic liquid. In the article that is proposed equation of state that I want to use, the author would call the energy in the following formula(u) conformational(potential energy):
(du/dv)T + T(dp/dT)V = ptot
Firt T and V are constant signs( I am typing with cell phone in a bad situation, excuse me).
But the other article would call it total internal energy which means total energy in thermodynamic system.
As you know MD can produce potential energy and total energy, which one should I use for the above formula?
Best
I am using molecular dynamics to calculate energy for ionic liquid. In the article that is proposed equation of state that I want to use, the author would call the energy in the following formula(u) conformational(potential energy):
(du/dv)T + T(dp/dT)V = ptot
Firt T and V are constant signs( I am typing with cell phone in a bad situation, excuse me).
But the other article would call it total internal energy which means total energy in thermodynamic system.
As you know MD can produce potential energy and total energy, which one should I use for the above formula?
Best