Altered initial cutoff rcmin_cc for AIREBO -now getting strange results

Dear Users,

I am doing a fracture simulation (tensile tests on CNTs) so I altered the initial cutoff of the AIREBO potential to avoid the known issue with high fracture strains.

I changed rcmin_cc from 1.7 to 1.995A in the .CH file. (I left rcmax_cc at 2A)

However, I now get strange results - they were fine before that.

Help much appreciated,

Thanks guys


I don’t know what help you expect. You changed
a parameter of a parameterized potential and the
results changed.