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athomps 2012-03-28 17:12:09 +00:00
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examples/reax/README
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This directory contains input files for two short ReaxFF
simulations (RDX and TATB crystals) using the ReaxFF
parameterization developed for nitramines. The parameter
file is the same as that in subdirectory RDX (see below).
Input files for both pair_style reax and pair_style
reax/c are provided.
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