fix bond/react for cabon nanotube

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 (not on the nanotube) 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 but I can not attach it to this email. I am ready to attached it with data file and template file to you, If you need .

Thanks for the patience. If anyone culd help I woild be very grateful.

Song Zhaobo


If you are simulating bond breaking, I recommend using “fix bond/break” instead. “fix bond/react” is more useful for modeling complex chemical reactions which usually involve multiple simultaneous bond formations and breakings. >From what you’ve explained, it seems “fix bond/break” will fulfill the requirement.

The error you are getting is a result of inadequate atoms in the template files. To get rid of this error include more atoms so that all topological definitions are correctly recognized.

are all edge atoms at least three bonds away from any atoms (or bonds) that change type? if so, and you are still getting the error, feel free to send the data, template, and input files