how to compute total energies of 2 groups separately

LAMMPS LAMMPS Mailing List Mirror
1

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

2

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.

3

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

4

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

That is not entirely correct.

5

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