This directory contains input files for two ReaxFF simulations (RDX and TATB crystals) using a generic hydrocarbon ReaxFF parameter file. Input files based on pair_style reax and pair_style reax/c are provided.

In addition, each subdirectory contains validated parameter files for a particular published version of ReaxFF. In all cases, the examples use pair_style reax/c.

CHO: Reactive MD-force field c/h/o combustion force field This version requires tripflag = 0 and hbnewflag = 1

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

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

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

RDX: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301

V_O_H: Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.

Zn_O_H: Reactive MD-force field: water/zinc: Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.