Hello everyone!
I need to compute the dipole moments of my molecules. Can you tell me if I can do that with LAMMPS? I am working atomistically and I need the dipole moment of the whole molecule. It seems the property/atom command computes the dipole of an atom and not of molecules.
Thanks and have a nice Sunday,
Davide
Hello everyone!
I need to compute the dipole moments of my molecules. Can you tell me
if I can do that with LAMMPS? I am working atomistically and I need
the dipole moment of the whole molecule. It seems the property/atom
command computes the dipole of an atom and not of molecules.
Have you seen the compute atom/molecule command? This might do what you're looking for.
If you mean you have a molecule with some charges
on the atoms and you want to compute a net dipole
moment for the molecule, then LAMMPS doesn't do that.
You'd have to write a compute dipole/molecule command
to do it. The dipoles currently in LAMMPS are point dipoles
on atoms themselves. You're talking about some higher-level
analysis.
Steve