Single Molecule Energy Information output

Dear Lammps Users,

I am running Propene Oxidation using ReaxFF at 2500K.
At the end of the simulation we have several molecules like H2O2, CO2, and others.
We are interested to know the energy of each of those final molecules.
Is there any ways to write down the Energy, Kinetic Energy, and Potential Energy of a specific molecules ?
I notice that lammps can give output of those variables for the WHOLE system for each timestep on the log file but I couldn’t find any command that can write out for a specific molecules of interest. Could anyone help me ?

Thanks,
Erik

Dear Lammps Users,
I am running Propene Oxidation using ReaxFF at 2500K.
At the end of the simulation we have several molecules like H2O2, CO2, and
others.
We are interested to know the energy of each of those final molecules.
Is there any ways to write down the Energy, Kinetic Energy, and Potential
Energy of a specific molecules ?
I notice that lammps can give output of those variables for the WHOLE system
for each timestep on the log file but I couldn't find any command that can
write out for a specific molecules of interest. Could anyone help me ?

splitting the kinetic energy is simple, but how would you want to
distribute the potential energy contributions to each molecule
for a potential that is not pairwise additive?

axel.

You can output (e.g in a dump file) the per-atom energy
(potential and/or kinetic or total) of each atom. Then
you can post-process sum them by molecule however
you like.

Steve