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Added some new ReaxFF examples

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2011-02-19 03:53:12 +00:00
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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.
files. These can be used with either 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.
except where described below.
The mapping from parameter files to publication is as follows:
@ -34,9 +34,19 @@ 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
ffield.reax.cho: Reactive MD-force field c/h/o combustion force field
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.
ffield.reax.AB: Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
ffield.reax.AuO: Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
ffield.reax.Fe_O_C_H: Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
ffield.reax.V_O_C_H: Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.