forked from lijiext/lammps
a93d8dda3c
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|---|---|---|
| .. | ||
| AB | ||
| AuO | ||
| CHO | ||
| FC | ||
| FeOH3 | ||
| HNS | ||
| RDX | ||
| VOH | ||
| ZnOH2 | ||
| ci-reaxFF | ||
| README | ||
| control.reax_c.rdx | ||
| control.reax_c.tatb | ||
| data.rdx | ||
| data.tatb | ||
| ffield.reax | ||
| in.reaxc.rdx | ||
| in.reaxc.rdx-shielded | ||
| in.reaxc.tatb | ||
| in.reaxc.tatb-shielded | ||
| log.4Jan19.reaxc.rdx-shielded.g++.1 | ||
| log.4Jan19.reaxc.rdx-shielded.g++.4 | ||
| log.4Jan19.reaxc.tatb-shielded.g++.1 | ||
| log.4Jan19.reaxc.tatb-shielded.g++.4 | ||
| log.8March18.reaxc.rdx.g++.1 | ||
| log.8March18.reaxc.rdx.g++.4 | ||
| log.8March18.reaxc.tatb.g++.1 | ||
| log.8March18.reaxc.tatb.g++.4 | ||
README
This directory contains input files for two short ReaxFF simulations (RDX and TATB crystals) using the ReaxFF parameterization developed for nitramines. The parameter file ffield.reax is the same as that in subdirectory RDX (see below). In addition, each subdirectory contains validated parameter files for a particular published version of ReaxFF. Disclaimer: Using these force fields for systems they have not been explicitly trained against may produce unrealistic results. Please see the README file in each subdirectory for more detailed information. AB (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 (Gold-Oxygen): Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437 C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters, Phys. Rev. B 87, 104114 (2013). CHO (C/H/O combustion): Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053. 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 RDX (Nitramines RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301 V_O_H (Vanadium V/O/C/H potential): Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. Zn_O_H (Water/Zinc): Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.