break of SWNT terminally functionlized by -OH

hi, there.

I have bulid up a functional groups modified SWNT in MS . when I relaxed that model in lammps it went wrong because of rapidly rising coul energy in the system resulted from a pair of oxygen and hydrogen atom .

I set charge for oxygen of -OH -0.585e and hydrogen 0.435e, there is coul term between them.(i think that is the very where the break come from)

Attached is the in and data profile which is small in size.

in (1.34 KB)

OH.data (197 KB)

hi, there.

I have bulid up a functional groups modified SWNT in MS . when I relaxed
that model in lammps it went wrong because of rapidly rising coul energy in
the system resulted from a pair of oxygen and hydrogen atom .

I set charge for oxygen of -OH -0.585e and hydrogen 0.435e, there is coul
term between them.(i think that is the very where the break come from)

so is there any question here?
what do you expect people to do?

axel.

i think i mean how to stable that model?