From c0e147dc576ecc6829909941ceb850c321f1df9f Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 11 Feb 2023 23:38:55 -0500 Subject: [PATCH] make bond/react examples more accurate --- .../PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene | 3 +++ examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt | 3 +++ examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized | 3 +++ examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized | 3 +++ .../tiny_nylon/in.tiny_nylon.stabilized_variable_probability | 3 +++ .../PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized | 3 +++ .../reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized | 3 +++ 7 files changed, 21 insertions(+) diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene b/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene index b17b321fe5..7860db4e55 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene @@ -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 & diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt index 6fbf46f844..9678a714d6 100644 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt @@ -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 & diff --git a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized index 1309eff3a3..57b03b630f 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized +++ b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized @@ -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 diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized index 81a12b4ccb..95b39033db 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized @@ -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 & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index 515d4cb2f8..88b5a95a41 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -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 & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized index 4891e9ebff..a569e28d43 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized @@ -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 & diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized index ab9c012905..4ecc481719 100644 --- a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized +++ b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized @@ -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 &