lammps

History

athomps 3da0d2cdb5 Added bond info script for pair reax/c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6091 f3b2605a-c512-4ea7-a41b-209d697bcdaa		2011-05-12 21:43:56 +00:00
..
Cutoff.dic	Added Cutoff.dic and bonds.reax	2010-12-09 20:16:31 +00:00
README.txt	Added bond info script for pair reax/c	2011-05-12 21:43:56 +00:00
bondConnectCheck.f90	Made bondConnectCheck.f90 work.	2010-12-09 20:30:36 +00:00
bonds.reax	Added Cutoff.dic and bonds.reax	2010-12-09 20:16:31 +00:00
mol_fra.c	Added mol_frac.c	2010-12-09 20:15:48 +00:00
reaxc_bond.pl	Added bond info script for pair reax/c	2011-05-12 21:43:56 +00:00

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.