Supporting Information for Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel. by J. E. Mueller, A. C. T. van Duin, and W. A. Goddard III.
1. ReaxFF_Equations.pdf - Full ReaxFF equations used here.
2. ffield_NiCH.txt - Full forcefield parameters in ReaxFF input format. 
3. ReaxFF_NiHC_Parameters.pdf - Full forcefield parameters in tabular form.
4. CH_geos.txt - Geometries (bgf format) for structures in hydrocarbon and all carbon trainingsets.
5. CH_fit.txt - ReaxFF fit to hydrocarbon and all carbon trainingsets.
6. Ni_geos.txt - geometries (bgf format) for structures in pure nickel trainingset.
7. Ni_fit.txt - ReaxFF fit to pure nickel trainingset.
8. CHNi_geos.txt - Geometries (bgf format) for structures in nickel/hydrocarbon trainingsets.
9. CHNi_fit.txt - ReaxFF fit to nickel/hydrocarbon trainingsets.
10. Ni100_coldslab_ramp.xyz - Trajectory (xyz format) for methyl decomposition MD on cold Ni(100) slab. 
11. Ni100_hotslab_ramp.xyz - Trajectory (xyz format) for methyl decomposition MD on hot Ni(100) slab. 
12. Ni111_coldslab_ramp.xyz - Trajectory (xyz format) for methyl decomposition MD on cold Ni(111) slab.
13. Ni111_hotslab_ramp.xyz - Trajectory (xyz format) for methyl decomposition MD on hot Ni(111) slab.
14. NiStep_coldslab_ramp.xyz - Trajectory (xyz format) for methyl decomposition MD on cold, stepped Ni(111) slab.
15. NiStep_hotslab_ramp.xyz  - Trajectory (xyz format) for methyl decomposition MD on hot, stepped Ni(111) slab.