Getting started¶
Many of the Gimbal features are accessible through the Molecule and MoleculeBundle objects.
Importing molecules¶
Given an input geometry file such as n2.xyz:
2
N 0.000000 0.000000 0.564990
N 0.000000 0.000000 -0.564990
the file can be read to a Molecule object using:
>>> import gimbal as gb
>>> n2 = gb.import_molecule('n2.xyz')
Files in XYZ, COLUMBUS, MOLPRO, Z-Matrix and FMS trajectory formats can be read automatically.