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lammps/potentials/README.reax
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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. These can be used with the pair_styles reax and reax/c.
For pair_style reax, the command should be as follows:
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 6.0 0 1 1.0e-6
except as described below.
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)
This version requires hbnewflag = 1
Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations,
Journal of Physical Chemistry B 113, 10619-10640
ffield.reax.cho: c/h/o combustion force field November 2006 CHO
This version requires tripflag = 0 and hbnewflag = 1
"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.
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