[lammps-users] about real energy units

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1

Dear,

Manual says that units of mass is grams/mole and energy is Kcal/mole. why there is a " /mole" ? I am confused

If the K_bond is equal 0.4 N/m, HOW can I transform it to LAMMPS’s real units in simulation?

0.4N/m = 0.4N*m/m^2= 0.4 J /m^2 = 0.4/4.18/1000 Kcal/(10^10A) 2 = ? very small?

2

Manual says that units of mass is grams/mole and energy is Kcal/mole. why there is a " /mole" ? I am confused

B/c a Kcal is a macroscopic measure of energy. You'd need a mole of
interacting atom pairs for the total energy to be on the order of a Kcal.

Steve