lammps/examples/reaxff

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).  In addition, each subdirectory contains
validated parameter files for a particular published version of ReaxFF.

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

C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan,
M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters,
Phys. Rev. B 87, 104114 (2013).

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.