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.
V/O
The follow information is reproduced from:
"Chenoweth, K.; van Duin A.C.T.; Persson, P.;
Cheng M.J.; Oxgaard, J.; Goddard W.A.
J. Phys. Chem. C, 2008, 112, 14645-14654."
- The ReaxFF force field parameters have been fit
to a large quantum mechanics (QM) training set containing over 700
structures and energetics related to bond dissociations, angle
and dihedral distortions, and reactions between hydrocarbons
and vanadium oxide clusters. In addition, the training set
contains charge distributions for small vanadium oxide clusters
and the stabilities of condensed-phase systems
including V2O5, VO2, and V2O3 in addition to metallic V (V0).
