WCA potential

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1

Dear Lammps users,
I want to use WCA potential in lammps. If I use setting like:

units real
pair_style lj/cut 2.5 # I suppose 2.5 will be replaced by pair_coeff
pair_coeff * * 1.0 1.0 1.12246
pair_modify shift yes

the cutoff would be set as 1.12246 Ang. What should I do to set the the cutoff as 1.12246*sig then?

Thanks for any help
Amir

2

Since sigma = 1, they are the same, no?

If you change sigma, then change the cutoff as well.
Or use an equal-style variable (see the variable command)
to define your cutoff with the formula 1.22*sigma, and use
the variable in the pair_coeff command.

Steve