How to use reaxc_bond.pl

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1

Dear LAMMPS Users,

I carried out a ReaxFF simulation for CH4/O2 system using reax/c of LAMMPS. I want to use the tool “reaxc_bond.pl” (in tools/reax directory) to get the bond information.
I executed the following command (CH4.trj is the reaxc trj file. Please use this link ch4.tar.gz to find the simulation files):

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I think that tool is for pair_style reax (the original), not reax/c.
Ray may know (CCd). Else you can email the authors
of the tool, which are listed in the README.txt in its dir.

Steve

3

Dong Zhai,

I think you should ask the author of the tool. Analyzing trj files
with reaxc_bond_pl is the same as using the LAMMPS fix reax/bond, and
I use the latter.

Ray