Dear lammps user

There are three coefficients in lj pair style. sigma, epsilon and cutoff. While defining apir_coeff what is their order?

is it? epsilon-sigma-cutoff or sigma-epsilon-cutoff?

Please clarify.

Dear lammps user

There are three coefficients in lj pair style. sigma, epsilon and cutoff. While defining apir_coeff what is their order?

is it? epsilon-sigma-cutoff or sigma-epsilon-cutoff?

Please clarify.

Dear Ray,

I think it is nowhere said explicitly the order of epsilon, sigma etc. One can only guess from the text.

For all of the lj/cut pair styles, the following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the read_data or read_restart commands, or by mixing as described below:

epsilon (energy units)

sigma (distance units)

cutoff1 (distance units)

cutoff2 (distance units)

So, I request the doc maintainer to explain it explicitly.

The order they are listed on the doc page (eps, sig, cut1, cut2) is

the order they must appear in the pair coeff command. Same for the

doc pages for all pair styles.

Steve