jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
lammps/tools/reax
History
athomps ad526c6d87 Made bondConnectCheck.f90 work. 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5390 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 		2010-12-09 20:30:36 +00:00
..
Cutoff.dic Added Cutoff.dic and bonds.reax 2010-12-09 20:16:31 +00:00
README.txt Made bondConnectCheck.f90 work. 2010-12-09 20:30:36 +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

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>