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
read_data mdtc_arash2.data
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,
Best,
Mina