README
3ce83810eff4lammm-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.

			Fe/O/H

			The follow information is reproduced from:

			"Aryanpour, M.; van Duin, A. C. T.; Kubicki,
			J. D. J. Phys. Chem. A 2010, 114, 6298-6307"

			- The initial force field parameters for the
			Fe-Fe parameters were taken from an
			earlier force field development
			project on bulk-iron metal, based on
			DFT-calculations on antiferromagnetic
			BCC and FCC. The DFT data can
			be found in Ref 31 of the above-mentioned manuscript.
			The O/H parameters were taken from the ReaxFF bulk
			water description. The Fe/Fe and O/H parameters were
			kept fixed to these initial values,
			whereas the Fe/O parameters were reoptimized
			against the quantum mechanical results
			presented in the above-mentioned manuscript.

			- Detailed information on the force field parameters
			is given in the supporting information of the above mentioned
			manuscript.