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lammps/examples/reax
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sjplimp ec06aed001 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-12 19:03:12 +00:00
..
AB Added README files to subdirectories 2011-02-21 19:01:30 +00:00
Au_O Added README files to subdirectories 2011-02-21 19:01:30 +00:00
CHO Added README files to subdirectories 2011-02-21 19:01:30 +00:00
Fe_O_H Added README files to subdirectories 2011-02-21 19:01:30 +00:00
RDX Added README files to subdirectories 2011-02-21 19:01:30 +00:00
V_O_H Added README files to subdirectories 2011-02-21 19:01:30 +00:00
Zn_O_H Added README files to subdirectories 2011-02-21 19:01:30 +00:00
README Added README files to subdirectories 2011-02-21 19:01:30 +00:00
control.reax_c.tatb Added bond output 2011-05-12 21:23:27 +00:00
data.rdx git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2583 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2009-02-12 21:03:10 +00:00
data.tatb Added fix write/reax/bonds and reordered TATB atoms 2009-04-30 17:01:34 +00:00
ffield.reax Modified pair_styles reax and reax/c 2010-10-26 20:58:41 +00:00
in.reax.rdx git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-12 19:03:12 +00:00
in.reax.tatb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-12 19:03:12 +00:00
in.reaxc.rdx git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-12 19:03:12 +00:00
in.reaxc.tatb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-12 19:03:12 +00:00
log.reax.rdx.9Jan12.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
log.reax.rdx.9Jan12.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
log.reax.tatb.9Jan12.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
log.reax.tatb.9Jan12.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
log.reaxc.rdx.9Jan12.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
log.reaxc.rdx.9Jan12.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
log.reaxc.tatb.9Jan12.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
log.reaxc.tatb.9Jan12.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00

README 

This directory contains input files for two ReaxFF
simulations (RDX and TATB crystals) using a 
generic hydrocarbon ReaxFF parameter file.
Input files based on pair_style reax and pair_style
reax/c are provided.

In addition, each subdirectory 
contains validated parameter files for a particular
published version of ReaxFF. In all cases, the examples
use pair_style reax/c.

Disclaimer:  Using these force fields for systems they 
have not been explicitly trained against may produce
unrealistic results.  Please see the README file in 
each subdirectory for more detailed information.

AB (Ammonia Borane): Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492

Au_O (Gold-Oxygen): Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437

CHO (C/H/O combustion): Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.

Fe_O_C_H (Fe/O/water): Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307

RDX (Nitramines RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301

V_O_H (Vanadium V/O/C/H potential): Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. 

Zn_O_H (Water/Zinc): Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.