Hi guys, I have done a calculation using real units and in thermo the potential energy “pe” and kinetic energy “ke” are output, I see that the units of energy under real units are kcal/mol, I would like to ask if this value refers to the total energy or the energy per mole of atoms energy per mole.
For example, if I create 0.5 mol of atoms and the result of the thermo “pe” is P, is the total energy P or P*0.5?
I am very confused about this, thank you!
It is not per mol of atoms. If you divide that energy value by 6.02E23, you get the total energy in your simulation box (i.e., corresponding to that amount of atoms you have). And then, based on that, you can convert it to match the (per mol) of whatever compound you have.
For more in the topic, you can check: Enthalpy units