This directory contains input files for two short ReaxFF
simulations (RDX and TATB crystals) using the ReaxFF 
parameterization developed for nitramines. The parameter
file ffield.reax is the same as that in subdirectory RDX
(see below). Input files for both 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.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.
