[lammps-users] lampps units

[mahdi.azhari]

Hi.

I’m new in lammps and I want to simulate carbon nanotubes that functionalized by CH3.I want to change this coefficient units taht’s attached in this email, from real units to matal units. energy in real units is Kcal/mol but in this article energies units (kcal/mol/A^2) is written and and how I change to ev??? .secend problem is angle coefficient for harmonic potential and I don’t no what is that’s units in metal units please help me to convert this units .thank you

[Steve_Plimpton1]

Kcal/mole is energy units. So Kcal/mole/A^2 is not.
If you have an angle term prefactor in Kcal/mole you can convert it to eV using Google,
e.g. search for Kcal/mole to eV

Steve