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Rename compute to reaxff/atom

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This commit is contained in:
Richard Berger
2023-11-20 15:36:46 -07:00
parent afd0107f01
commit 16f0806da0
8 changed files with 108 additions and 77 deletions
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examples/reaxff/in.reaxff.tatb
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@ -31,7 +31,7 @@ neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
fix 4 all reaxff/bonds 5 bonds.reaxff
compute bonds all reaxff/bonds
compute bonds all reaxff/atom bonds yes
variable nqeq equal f_2
# dumps out the local bond information