forked from lijiext/lammps
Tweaked README
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@ -9,13 +9,12 @@ contains validated parameter files for a particular
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published version of ReaxFF. In all cases, the examples
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use pair_style reax/c.
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CHO: Reactive MD-force field c/h/o combustion force field
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This version requires tripflag = 0 and hbnewflag = 1
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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
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Au_O: 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
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CHO: Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
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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
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RDX: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
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