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potentials/README.reax
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@ -1,6 +1,6 @@
Different parameterization of the ReaxFF potential have been Different parameterization of the ReaxFF potential have been used in
used in different published works. A small number of these are provided different published works. A small number of these are provided in the
in the LAMMPS potentials directory, in the form of ffield.reax.[label] LAMMPS potentials directory, in the form of ffield.reax.[label]
files. These can be used with either 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: For pair_style reax, the command should be as follows:
@ -28,9 +28,12 @@ Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009).
ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN)
This version requires hbnewflag = 1 This version requires hbnewflag = 1
Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009) Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009) Carbon
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, Cluster Formation during Thermal Decomposition of
Journal of Physical Chemistry B 113, 10619-10640 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: Reactive MD-force field c/h/o combustion force field ffield.reax.cho: Reactive MD-force field c/h/o combustion force field
This version requires tripflag = 0 and hbnewflag = 1 This version requires tripflag = 0 and hbnewflag = 1
@ -39,12 +42,21 @@ This version requires tripflag = 0 and hbnewflag = 1
Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and
William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053. 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.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.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.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.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. 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.