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.