lammps/examples/reax/AuO

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.

Au/O

     The follow information is reproduced from
     "Keith, J. A.;  Fantauzzi, D.; Jacob, T.; 
     van Duin, A. C. T. Phys Rev B 2010, 81, 235404"

   - The force field optimization involved parameterization 
   of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au.  
   For these phases the ReaxFF force field gives good 
   agreement for the binding energy, volume of minimum 
   energy, and curvature of the binding well around the 
   minimum compared to the QM calculations used 
   for parameterization.