README.reax
bf71465f74feefficient_neuronet

README.reax
View Options

			Different parameterization of the ReaxFF potential have been
			used in different published works. A small number of these are provided
			in the LAMMPS potentials directory, in the form of ffield.reax.[label]
			files. The mapping from parameter files to publication is as follows:

			ffield.reax is the same as ffield.reax.mattson

			ffield.reax.mattsson: general-purpose hydrocarbon parameterization

			T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais,
			A. P. Thompson, F. Pierce, and G. S. Grest, "First-Principles and
			Classical Molecular Dynamics Simulation of Shocked Polymers ,"
			Phys. Rev. B, 81 054103 (2010).

			ffield.reax.budzien: PETN

			J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular
			Dynamics Simulations of Shock Through a Single Crystal of
			Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009).

			ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) RDX

			(I) Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
			Thermal Decomposition of Hydrazines from Reactive Dynamics Using the
			ReaxFF Reactive Force Field, Journal of Physical Chemistry A 113,
			10770-10778. (II) Zhang, L., van Duin, A.C.T., Kober, E., Zybin,
			S. and Goddard, W.A. (2009) accepted for publication in J.Phys.Chem.A
			(HMX/TATB carbon cluster formation)

			ffield.reax.cho: c/h/o combustion force field November 2006 CHO

			ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
			Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and
			William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053.