how to define hydrid pair potential function in data file

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1

Hi, guys.

I am dealing with the model with more than 2 pair styles: LJ potential and coul potential. How to define them in data file which can be read into Lammps? thanks!

Best

Eric

2

In that case, do not include a "Pair Coeffs" section in your data file
(or a "Data Pair Section" in your .LT file). Instead put several
pair_coeff commands (followed by the pair_style) in your lammps input
script (somewhere after the "read_data" command and before the "run"
command).

Example attached. Also see the documentation here:

http://lammps.sandia.gov/doc/pair_hybrid.html

Cheers
Andrew

hybrid_pair_example.data (701 Bytes)

hybrid_pair_example.in (2.96 KB)

3

As Andrew says, it is generally better to define
the pair coeffs for hybrid in your script. But the
ones that have I = J can also be put in the data
file, just like for non-hybrid pair styles. The pair
hybrid doc page explains how to do that.

Steve