[lammps-users] dihedral angles

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1

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?

Thanks,
Andy

2

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.

Steve