The AIREBO and Hybrid

Hi Manish,

You are keeping the LJ interactions for AIREBO but reducing the cut-off of the potential to 1.7 sigma; this will create errors. The LJ interactions are not well-defined for separations < 2 Angstroms. The potential was parameterized for a fixed cut-off of 3 sigma; you shouldn’t modify it unless you have a good reason. Try increasing your cut-off or removing the LJ terms and see if your error persists.


Thomas C. O’Connor

Ph.D. Candidate

Dept. of Physics & Astronomy

Johns Hopkins University

Just to clarify that 1.7 sigma is more than 2 angstroms. But Thomas is absolutely correct that 1.7 sigma for the LJ cutoff may not be correct.

Thanks for catching my error Ray! The machinery of the potential shouldn’t break with that cut-off; I wouldn’t expect it to be accurate though. I’ve found small changes in the parameters of many body potentials can have some really unintuitive consequences.