[lammps-users] what units is pair_coeff

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1

I am a stranger here, now i have a little question , when i use msi2lmp to get the **.lammps05 file, i am confused by the unit of pair_coeff, just like this
Pair Coeffs

1 0.16 3.4745
2 0.039 3.8754
3 0.228 2.86
4 0 0
5 0.038 2.45
i know the third row, like 3.4745, 3.8754, 2.86, 2.45, their unit is Ångström, but like 0.16, 0.069, 0.228 and 0.038, what is the unit of them? i gusee the unit of them is kcal/mol,because the units in **.in file, i set it is real, just like that
units real
but i found my coeff is different with that in articles after i change them in the same system of unit.So i am confused.
Thank you very much for your attention!

2

See the doc page for the pair style command of interest,
probably lj/class2 in this case. It describes the meaning
and units of the pair coeffs for that style. Also the
pair coeff command doc page explains that the data file
and input script forms of the command are essentially
identical.

Steve