lammps/examples/reax/ZnOH2

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.

Zn/O/H:

     The follow information is reproduced from:

     "Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. 
     Surface Science 2008, 602, 1020-1031."

     "Raymand, D.; van Duin, A. C. T.; Spangberg, D.; 
     Goddard, W. A.; Hermansson, K. Surface Science 
     2010, 604, 9-10, 741-752."

     - Based on QM calculations for Zn(s), ZnO(s), 
     and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], 
     ReaxFF parameters were generated for Zn-O and 
     Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, 
     O-Zn-Zn and Zn-O-H valence angle energies.

     - QM calculations were performed for the four 
     crystal polymorphs of the wurtzite, zincblende, 
     rocksalt and caesium chloride structures 
     (the structures are also referred to as h-ZnS, 
     c-ZnS, NaCl and CsCl, respectively).