Dear Users,

I am simulating a double walled CNT and I wanted to compute total energies of both CNTs separately. ‘Compute’ helping me to calculate ke of two group of atoms separately but how to do the same for etotal.

Prasad MVD

Dear Users,

I am simulating a double walled CNT and I wanted to compute total energies of both CNTs separately. ‘Compute’ helping me to calculate ke of two group of atoms separately but how to do the same for etotal.

Prasad MVD

Dear Users,

I am simulating a double walled CNT and I wanted to compute total energies

of both CNTs separately. 'Compute' helping me to calculate ke of two group

of atoms separately but how to do the same for etotal.

so what components does etotal comprise?

axel.

Since I am using AIREBO, etotal contains REBO+LJ+Torsion

Since I am using AIREBO, etotal contains REBO+LJ+Torsion

That is not entirely correct.

If you want the potential energy of the 2 tubes separately, it's

not clear to me that is a meaningful quantity for a many-body

potential. For example, I don't know that there is a simple

partitioning of the A-B system such that

total Eng = A-eng + B-eng + A-B-eng

at least not that be separated that way by the AIREBO

potential.

You could test this yourself by raeding the bottom

of the pair hybrid doc page and its description of excluding

atom types for many-body potentials. If you ran the same

snapshot in 3 different ways thru AIREBO (A only, B only,

A-B only) you could see if the sum of the energies is

the total.

Steve