[lammps-users] dihedral angles

Hi LAMMPS users,

I’m running an alanine dipeptide simulation and would like for LAMMPS to output the backbone dihedral angles. I see no easy way to do this using a dump command, but the angles must be calculated because they appear in the Hamiltonian.

Does anyone know of an easy way to extract these?


They are calculated inside the dihedral compute routine. But there
is no hook in LAMMPS to extract that info. I think you'd have to write
a diagnostic fix to do it. Or just post-process it from atom coords.