forked from lijiext/lammps
30 lines
1.3 KiB
Plaintext
30 lines
1.3 KiB
Plaintext
This directory contains input files for two ReaxFF
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simulations (RDX and TATB crystals) using a
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generic hydrocarbon ReaxFF parameter file.
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Input files based on pair_style reax and pair_style
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reax/c are provided.
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In addition, each subdirectory
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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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Disclaimer: Using these force fields for systems they
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have not been explicitly trained against may produce
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unrealistic results. Please see the README file in
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each subdirectory for more detailed information.
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AB (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 (Gold-Oxygen): 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 (C/H/O combustion): 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 (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 (Nitramines RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
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V_O_H (Vanadium V/O/C/H potential): Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
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Zn_O_H (Water/Zinc): Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.
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