epair, pe… These should be same. There is no evdwl (unless you explicitly include it), ecoul, ebond in Tersoff. All the potential energy in tersoff is included in ‘pe’.
Sorry Vikas but this is not correct. pe = epair = evdwl for tersoff,
since it is a non-bonded, charge-neutral pair_style so that evdwl
includes all energies.
Ray
Ray,
I concur with you. I just wanted to be more generic. There are studies where people put in LJ interactions on top of Tersoff (using hybrid potentials). I do not know how tersoff contributions will be secluded out in those cases. But I agree.
Best Regards,
Vikas
Ray,
I concur with you. I just wanted to be more generic. There are studies where
people put in LJ interactions on top of Tersoff (using hybrid potentials). I
do not know how tersoff contributions will be secluded out in those cases.
evdwl and ecoul are global accumulators. so each sub-style of pair
style hybrid will accumulate its information into one or both of those
accumulators. talking about the general case here, the usually
recommended way to get this information separated into specific parts
or sub-styles would be to record the trajectory first regularly (and
collect the total energy), followed by using re-run on the same
trajectory frames, with only those contributions defined that you want
to accumulate.
axel.
Actually I used the potentials just like Mr Varshney said that is
tersoff+LJ+coulomb(with hybrid) but it is enough for me to seperate
Coulombic terms from LJ+tersoff(which you say evdwl)for now so I got my
answer and thank you very much for your responses.