README
05f12d0a823elammm-master-deprecated

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.

			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.