README
34c19302013fefficient_neuronet

README
View Options

			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).