README
666de878addclammm-master-deprecated

README
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			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.

			RDX/High Energy C/H/O/N:

			The follow information is reproduced from:

			"Strachan, A.; van Duin, A. C. T.; Chakraborty, D.;
			Dasgupta, S.; Goddard III, W. A. Phys. Rev. Lett.
			2003, 91, 098301"

			"Strachan, A.; Kober, E.; van Duin, A. C. T.;
			Oxgaard, J.; Goddard III, W. A. J. Chem. Phys.
			2005, 122, 054502"

			"Zhang, L.; van Duin, A.C.T.; Zybin, S.;
			Goddard, W.A. J. Phys. Chem. B 2009, 113, 10770-10778"

			"Zhang, L.; Zybin, S.; van Duin, A.C.T.; Dasgupta, S.;
			Goddard, W.A.; Kober, E. J. Phys. Chem. A. 2009,
			113, 10619-10640"

			- The parameters of the nitramine ReaxFF are based
			on a large number of ab initio QM calculations.
			Over 40 reactions and over 1600 equilibrated molecules
			have been used; they are designed to characterize
			the atomic interactions under various environments
			likely and unlikely high energy each atom can encounter.
			The training set contains bond breaking and compression
			curves for all possible bonds, angle and torsion bending
			data for all possible cases, as well as crystal
			data.

			- Please see the supplemental material from
			Phys. Rev. Lett. 2003, 91, 098301
			for a detailed description of the
			parameterization of this force field.