# two molecules DGEBA (diepoxy) and one AFD (linker)
# two crosslinking reactions

units real

boundary p p p

atom_style full

pair_style lj/class2 8

angle_style class2 

bond_style class2 

dihedral_style class2

improper_style class2

read_data Data_input.txt &
 extra/bond/per/atom 4 &
 extra/angle/per/atom 4 &
 extra/dihedral/per/atom 12 &
 extra/improper/per/atom 12 &
 extra/special/per/atom 12
#replicate 2 2 2


velocity all create 300.0 4928459 dist gaussian

molecule mol1 rxn1_stp1_pretmplt.txt
molecule mol2 rxn1_stp1_posttmplt.txt


thermo 50




fix rxns all bond/react stabilization yes statted_grp .03 &
  react rxn1_stp1 all 1 0.0 3.0 mol1 mol2 rxn1_stp1_map.data


dump 1 all cfg 250 dump.reaction_*.cfg mass type xs ys zs fx fy fz

dump_modify 1 element hc c3h o3e c2 oc cp nb hn s1

thermo_style custom step temp f_rxns[1]

run 20000

# write_restart restart_longrun
# write_data restart_longrun.data nofix