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

units real

boundary p p p

atom_style full

pair_style         lj/cut/coul/long  10
kspace_style       pppm 1.0e-4 

angle_style harmonic

bond_style harmonic

dihedral_style harmonic

improper_style cvff

special_bonds lj/coul 0 0 1
pair_modify tail yes mix sixthpower

read_data NRBPO.data &
  extra/special/per/atom 25

velocity all create 300.0 4928459 dist gaussian

molecule mol1 pre0111.txt
molecule mol2 post0111.txt


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 BPO-NR.map 



fix 1 statted_grp_REACT nvt temp 300 300 100

thermo_style custom step temp f_rxns[*]
dump       2 all custom 10 annealing2.lammpstrj id type xu yu zu

run 2000

write_restart restart_longrun
write_data restart_longrun.data nofix