Dear all,
I am trying to minimize a molecule which has 30 atoms but somehow after minimizing some bonds break and there is no more bond between certain atoms.
I have tried different minimization techniques to make it work but unfortunately , I was not able to minimize it the way that it should be as far as the bonds.
here is part of my code:
echo both
units real
atom_style full
dimension 3
boundary s s s


pair_style reax/c NULL checkqeq yes
pair_coeff * * CHOSMoNi.reax H C O S Mo

neighbor 2.0 bin #2 because the default parameter for skin is 2 in real units
neigh_modify every 1 delay 0 check yes
fix charge all qeq/reax 1 0.0 10.0 1e-6 reax/c
timestep 0.25

#---------------------ReaxFF Minimization---------------------------------
thermo 10
thermo_style custom step temp pe ke density press pxx pyy pzz lx ly lz

dump 2 all custom 10 dumpsys_minimization6.lammpstrj id type x y z
min_style cg
minimize 1.0e-8 1.0e-8 4000 40000

Any help will be apprecoiated,

Maybe the potential you are using was not fitted for the molecule.

How do you know there are no bonds?

You’ve asked the same question before and my response still holds. If you don’t provide more details about why it should work, there is little more help that people can give you.