[lammps-users] Minimize command

Dear all,

In my model I have a double wall carbon nanotube. For pair_style I have used Ai_REBO. The problem I have is that the results I’ve got so far are not those I’ve expected. I’m using molecular mechanics, Minimize command. In the manual, for this command there is this"Important Note":

“It is HIGHLY RECOMMENDED that you use a pair style that goes to 0.0 at the cutoff distance when performing minimization”.

I guess the problem may be because of the non zero pair_style at the cut-off distance. I want to know how I can check this? Is there anything other than this which can make this problem?


Your message is unclear on what the minimize problem is. I don't recall
whether the AI-REBO potential goes smoothly to zero at the cutoff. If it
doesn't you shouldn't try to use tiny tolerance values when running
the minimizer.