Units
=====

If not denoted differently, lengths are in Angstroms, time is in fs and energies are in Hartrees in
all input and output files.

The following units are used for collective variables:

=========================== ======================
type                        unit
=========================== ======================
Bond length                 Angstrom
Bond angle                  degrees
Torsion angle               degrees
Coordination number         -- (d in Angstrom)
Energy gap                  eV
3D Wiener number            Angstrom
3D Balaban index            1/Angstrom
Distance Matrix Eigenvalue  Angstrom
Mulliken Charge             e
=========================== ======================


.. note::

    Internally, the program uses atomic units for length, time and energies. Be careful when
    working for example with the ``coords`` object.