I don't know whether it is a problem with the AIREBO implementation
in LAMMPS, or with what you are doing to measure kappa. A few follks
are looking into (hopefully small) issues/bugs with AIREBO, but I haven't
heard a report back yet. Maybe others on the list can comment on
either the suitability of AIREBO for this calculation or your methodology
for measuring kappa.
Steve
2010/9/28 JhonY. I. <[email protected]...>: