[lammps-users] Doubt

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1

Hi ,
What is the unit for Columbic energy(Ecoul) that is computed in thermo style?If I use real units is it Kcal/mole?
What is the unit of the charge in real units?It says +1 or -1…is it 1.6*10^-19 Coloumb in SI units?

How do I convert Joule to KCal/mol?

Actually, I have a system consisting of two charges +1 having (-.923769,1.46251,-2.94523) as (x,y,z, coords) in Angstroms and -1 having position (.79342,2.44313,2.80079)
LAMMPS calculated the pairwise columbic energy to be -.84628239(in real units) but I am not being able to match it .Can you please help?

Arko

2

Every energy in LAMMPS is in energy units, as described
on the units page, so that is Kcal/mole for real units.

Look in a basic physics text for converting units.

Steve