lammps/tools/reax5a53d7be5167lammm-master
lammps/tools/reax
5a53d7be5167lammm-master
README.txt
README.txt
=== ReaxFF tools ===
===============================
The programs in this folder can be used to analyze the
output of simulations using the ReaxFF potentials;
mol_fra.c: reads the output of fix reax/bonds
and identifies fragments
Compile it using a C compiler
To test, run it with Cutoff.dic and bonds.reax
Contact: Aidan Thompson
bondConnectCheck.f90: reads the output of fix reax/bonds.
Does not do fragment analysis.
Compile it using FORTRAN compiler
To test, run it with bonds.reax
Contact: Paul Liangliang Huang <lhuang4@ncsu.edu>
reaxc_bond.pl: reads the bonding information in the
.trj file produced by pair_style reax/c and
outputs molecule counts for each frame.
===============================
The programs in this folder can be used to analyze the
output of simulations using the ReaxFF potentials;
mol_fra.c: reads the output of fix reax/bonds
and identifies fragments
Compile it using a C compiler
To test, run it with Cutoff.dic and bonds.reax
Contact: Aidan Thompson
bondConnectCheck.f90: reads the output of fix reax/bonds.
Does not do fragment analysis.
Compile it using FORTRAN compiler
To test, run it with bonds.reax
Contact: Paul Liangliang Huang <lhuang4@ncsu.edu>
reaxc_bond.pl: reads the bonding information in the
.trj file produced by pair_style reax/c and
outputs molecule counts for each frame.
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