Hi all,
When using commands such as evdwl, ecoul, ebond etc in thermo_style for
output, which one includes the Tersoff contribution? Physically, it is not
vander waals interaction type as much as I know but it should belong to one
of the energy values of those commands(evdwl, ecoul, ...), right? Thank you
very much for your replies.
it is called "evdwl" mostly for historical reasons.
evdwl is all non-bonded energy, i.e. what is computed in the pair
style except for charge interactions (which are accumulated in ecoul).
since tersoff doesn't have explicit (topological) bonds, this also
includes all "bond" terms.
axel.