Commit a37d718e authored by jrgissing's avatar jrgissing
Browse files

update bond/react examples

parent f7aa01d7

examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt

+1 −1
Original line number Diff line number Diff line
@@ -36,7 +36,7 @@ fix myrxns all bond/react stabilization yes statted_grp .03 & 
  react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map



# stable at 800K

fix 1 statted_grp nvt temp 800 800 100

fix 1 statted_grp_REACT nvt temp 800 800 100



# in order to customize behavior of reacting atoms,

# you can use the internally created 'bond_react_MASTER_group', like so:

examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon

+1 −1
Original line number Diff line number Diff line
@@ -36,7 +36,7 @@ fix myrxns all bond/react stabilization yes statted_grp .03 & 
  react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map &

  react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map



fix 1 statted_grp nvt temp 300 300 100

fix 1 statted_grp_REACT nvt temp 300 300 100



fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1

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