Dear lammps users,
I am going to use fix bond/react to realize bond breaking of functional groups on carbon nanotube. The bond to be broken is adjacent to the sidewall of carbon nanotube , so partial edge atoms are on the carbon nanotube sidewall in template. Because of complex structure of carbon nanotube ,There will be a lot of edge atoms. I have built many different sizes of templates,but LAMMPS always reports an error(Bond/react: Atom affected by reaction # too close to template edge). I have test bond breaking of simple moleculer chain and it can work well. What is wrong with my template for carbon nanotube ?Can it work with complex structure like carbon nanotube?
My templates and simulation system have been visualized in picture format and I have attached it with data file and template file to this emial.
Thanks for the patience.
Regards
Song Zhaobo
data.rar (270 KB)