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ffield.reax made identical to ffield.reax.rdx

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7976 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2012-03-23 23:25:46 +00:00
parent df3684bc83
commit 268a29a99a
8 changed files with 160 additions and 179 deletions
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7
examples/reax/in.reax.tatb
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@ -1,15 +1,12 @@
# REAX potential for TATB system
# this run is equivalent to GRASP testtatb
# ReaxFF potential for TATB system
units real
atom_style charge
read_data data.tatb
# N.B. to match reax/c, set hbnewflag = 1
# reax args: hbcut hbnewflag tripflag precision
#pair_style reax 10.0 1 1 1.0e-6
pair_style reax 10.0 0 1 1.0e-6
pair_style reax 6.0 1 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax