[lammps-users] Computation of vibrational frequencies

LAMMPS LAMMPS Mailing List Mirror
1

Dear LAMMPS users,

I would like to know either I can calculate vibrational frequencies (IR spectrum) of a molecule (e.g. a hydrocarbon with ReaxFF) using only LAMMPS features.

Thank you

2

Dear LAMMPS users,

I would like to know either I can calculate vibrational frequencies (IR
spectrum) of a molecule (e.g. a hydrocarbon with ReaxFF) using only LAMMPS
features.

what are you looking for?
second derivatives or velocity/dipole auto-correlation?

cheers,
   axel.