diff --git a/potentials/README.reax b/potentials/README.reax index b57d3197ebe9107c62e2b55d18bdb63c8be63897..2de7ecec17be87300a62a1d894690ab655e4e152 100644 --- a/potentials/README.reax +++ b/potentials/README.reax @@ -1,7 +1,8 @@ Different parameterization of the ReaxFF potential have been used in different published works. A small number of these are provided in the LAMMPS potentials directory, in the form of ffield.reax.[label] -files. The mapping from parameter files to publication is as follows: +files. These can be used with the pair_styles reax and reax/c. +The mapping from parameter files to publication is as follows: ffield.reax is the same as ffield.reax.mattson @@ -18,17 +19,14 @@ J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009). -ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) RDX +ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) -(I) Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009) -Thermal Decomposition of Hydrazines from Reactive Dynamics Using the -ReaxFF Reactive Force Field, Journal of Physical Chemistry A 113, -10770-10778. (II) Zhang, L., van Duin, A.C.T., Kober, E., Zybin, -S. and Goddard, W.A. (2009) accepted for publication in J.Phys.Chem.A -(HMX/TATB carbon cluster formation) +Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009) +Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations, +Journal of Physical Chemistry B 113, 10619-10640 ffield.reax.cho: c/h/o combustion force field November 2006 CHO -ReaxFF Reactive Force Field for Molecular Dynamics Simulations of +"ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053.