3da0d2cdb5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6091 f3b2605a-c512-4ea7-a41b-209d697bcdaa
23 lines
736 B
Plaintext
23 lines
736 B
Plaintext
=== ReaxFF tools ===
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===============================
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The programs in this folder can be used to analyze the
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output of simulations using the ReaxFF potentials;
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mol_fra.c: reads the output of fix reax/bonds
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and identifies fragments
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Compile it using a C compiler
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To test, run it with Cutoff.dic and bonds.reax
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Contact: Aidan Thompson
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bondConnectCheck.f90: reads the output of fix reax/bonds.
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Does not do fragment analysis.
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Compile it using FORTRAN compiler
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To test, run it with bonds.reax
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Contact: Paul Liangliang Huang <lhuang4@ncsu.edu>
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reaxc_bond.pl: reads the bonding information in the
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.trj file produced by pair_style reax/c and
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outputs molecule counts for each frame.
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