# try bond/react fix

units	real
boundary	p p p
atom_style	full
neighbor        2.0 bin
neigh_modify every 1 delay 0 check yes

pair_style		lj/cut/coul/long 12
bond_style	harmonic
angle_style 	harmonic
dihedral_style 	harmonic
kspace_style 	pppm 1.0e-4
read_data	1-frame1-relaxed.data extra/bond/per/atom 100 extra/angle/per/atom 100 extra/dihedral/per/atom 100 extra/special/per/atom 100

timestep 1
thermo 1000
dump 1 all atom 1000 frame1.lammpstrj

molecule 1 2-pre.temp
molecule 2 2-post.temp

velocity all create 300.0 4928459 rot yes dist gaussian
fix 1 all nvt temp 300 300 100
fix 2 all bond/react react 1 all 1 0 4 1 2 2-cross.map

variable	N1	equal	f_2[1]
thermo_style	custom	step temp press etotal v_N1

run 100000
write_data cross-linked.data