ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #4145 from jrgissing/improve_type_label_support

Browse Source 
Improve type label support
This commit is contained in:
Axel Kohlmeyer
2024-06-20 16:30:22 -04:00
committed by GitHub
parent 65f2767d9d 2dc7de417a
commit 8ce284f125
46 changed files with 468 additions and 258 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt
View File

@ -38,6 +38,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template
thermo 50
# dump 1 all xyz 100 test_vis.xyz
# dump_modify 1 types labels
fix myrxns all bond/react stabilization yes statted_grp .03 &
react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map &

1
examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized
View File

@ -35,6 +35,7 @@ molecule mol6 rxn2_stp2_post.molecule_template
thermo 50
# dump 1 all xyz 1 test_vis.xyz
# dump_modify 1 types labels
fix rxns all bond/react stabilization yes statted_grp .03 &
react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map &

1
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized
View File

@ -39,6 +39,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template
thermo 50
# dump 1 all xyz 1 test_vis.xyz
# dump_modify 1 types labels
fix myrxns all bond/react stabilization yes statted_grp .03 &
react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map &

1
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
View File

@ -43,6 +43,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template
thermo 50
# dump 1 all xyz 1 test_vis.xyz
# dump_modify 1 types labels
fix myrxns all bond/react stabilization yes statted_grp .03 &
react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 &

1
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized
View File

@ -40,6 +40,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template
thermo 50
# dump 1 all xyz 1 test_vis.xyz
# dump_modify 1 types labels
fix myrxns all bond/react stabilization no &
react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map &

1
examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized
View File

@ -41,6 +41,7 @@ molecule mol6 chain_chain_reacted.molecule_template
thermo 100
# dump 1 all xyz 5 test_vis.xyz
# dump_modify 1 types labels
fix rxn1 all bond/react stabilization yes statted_grp .03 &
react rxn1 all 1 0 3.0 mol1 mol2 2styrene_map stabilize_steps 100 &