			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.

			Hydrocarbon oxidation C/H/O:

			The follow information is reproduced from:

			"Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A.
			J. Phys. Chem. A 2008, 112, 1040-1053."

			- To obtain the H/C/O compound data required to
			extend the hydrocarbon-training set, DFT
			calculations were performed on the following systems:
			(a) dissociation energies for various bonds
			containing carbon, oxygen, and hydrogen. The
			ground state structure was obtained through
			full geometry optimization. Dissociation curves
			were calculated by constraining only the bond length of
			interest and re-optimization of the remaining
			internal coordinates. Optimization was also performed
			for the various angles and torsions associated
			with C/H/O interactions.

lammps/examples/reax/CHO/README
b7fa2a27b34dlammm-master

README
View Options