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.
