Following the manual I am able to calculate kinetic and potential energy per atom and make a custom dump of those values in “real” energy units which is kcal/mole.
compute ke all ke/atom
compute pe all pe/atom
dump 1 all custom 100 filename element x y z vx vy vz fx fy fz q c_ke c_pe
However what I would like to achieve is to make a dump where kinetic and potential energies per atom will be expressed in eV (eletron Volts) instead of kcal/mole.
How can I make such unit recalculation?
I tried to use:
variable keeV atom ke*0.043364102
but it doesn’t work.