mirror of https://github.com/lammps/lammps.git
42 lines
1.6 KiB
Plaintext
42 lines
1.6 KiB
Plaintext
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). Input files for both 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.
|
|
|
|
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.
|
|
|