Dear Justin, Thanks for your explanation. I am sorry to bother you again. Like you said: "a mole of a given species in the given configuration would have this energy in kJ". This is absolutely clear but actually I think increasing the total energy with system size contradict this statement unless values given by g_energy are in KJ/system. If there are more interactions in a bigger system, as you said eventually values refer to mole number of particles (regardless of number of particles). If there are half Na (avogardo) particles, finally energy is multiplied by 2 to get KJ/mole and if there are 10*Na, g_energy divides total energy by 10. Please enlightem me on this issue. Many thanks
Moeed
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