[lammps-users] Setting of "hbcut" in reaxfff potential

Dear all,

What is the meaning of “hbcut” when using reaxff potential.

In general, how large value I should use for Carbon nanotube?

Thanks.

Dear all,

What is the meaning of "hbcut" when using reaxff potential.

hydrogen-bond cutoff
it features prominently in the documentation:

http://lammps.sandia.gov/doc/pair_reax.html

In general, how large value I should use for Carbon nanotube?

that obviously depends on whether you have hydrogen atoms
in your system. this has been discussed very recently on this list.
in addition, i would strongly recommend to familiarize yourself with
the corresponding original literature. particularly for a force field as
complex as reax, this will provide essential information, that is
typically not present in the lammps documentation that focuses
on technical issues, but otherwise does not try to enforce any
force field specific policies in order to give people the maximum
amount of flexibility.

cheers,
   axel.