Can LAMMPS output the potential energy of different orthogonal configurations of ellipsoids?

LAMMPS LAMMPS Development
1

Dear LAMMPS community,

I am simulating a fluid of ellipsoid interacting via the Gay-Berne potential.

I have a question,

Can LAMMPS separately output the potential energy of a pair of ellipsoids computed by the Gay-Berne potential for the three orthogonal configurations of ellipsoids, i.e., the potential energy of the end-to-end alignment of a pair of ellipsoid, the potential energy of their side-to-side alignment, and the potential energy of the face-to-face alignment ?

Best regards

2

What LAMMPS can do is described in the documentation. There are no usable features without documentation.

If you want something else, you will likely have to do some C++ programming and modify the source code and create your own custom version of LAMMPS.