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Merge pull request #3648 from jrgissing/bond/react-updates+tests

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Bond/react updates
This commit is contained in:
Axel Kohlmeyer
2023-03-01 21:01:59 -05:00
committed by GitHub
parent c2fe2b4360 633ae8bc40
commit c8696478b7
9 changed files with 172 additions and 118 deletions
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3
examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene
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@ -16,6 +16,9 @@ dihedral_style class2
improper_style class2
special_bonds lj/coul 0 0 1
pair_modify tail yes mix sixthpower
variable T equal 530
read_data trimer.data &

3
examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt
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@ -18,6 +18,9 @@ dihedral_style class2
improper_style class2
special_bonds lj/coul 0 0 1
pair_modify tail yes mix sixthpower
read_data large_nylon_melt.data.gz &
extra/bond/per/atom 5 &
extra/angle/per/atom 15 &

3
examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized
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@ -17,6 +17,9 @@ dihedral_style class2
improper_style class2
special_bonds lj/coul 0 0 1
pair_modify tail yes mix sixthpower
read_data tiny_epoxy.data
velocity all create 300.0 4928459 dist gaussian

3
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized
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@ -19,6 +19,9 @@ dihedral_style class2
improper_style class2
special_bonds lj/coul 0 0 1
pair_modify tail yes mix sixthpower
read_data tiny_nylon.data &
extra/bond/per/atom 5 &
extra/angle/per/atom 15 &

3
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
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@ -19,6 +19,9 @@ dihedral_style class2
improper_style class2
special_bonds lj/coul 0 0 1
pair_modify tail yes mix sixthpower
read_data tiny_nylon.data &
extra/bond/per/atom 5 &
extra/angle/per/atom 15 &

3
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized
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@ -19,6 +19,9 @@ dihedral_style class2
improper_style class2
special_bonds lj/coul 0 0 1
pair_modify tail yes mix sixthpower
read_data tiny_nylon.data &
extra/bond/per/atom 5 &
extra/angle/per/atom 15 &

3
examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized
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@ -19,6 +19,9 @@ dihedral_style class2
improper_style class2
special_bonds lj/coul 0 0 1
pair_modify tail yes mix sixthpower
variable T equal 530
read_data tiny_polystyrene.data &