Getting started

Many of the Gimbal features are accessible through the Molecule and MoleculeBundle objects.

Importing molecules

Given an input geometry file such as


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('')

Files in XYZ, COLUMBUS, MOLPRO, Z-Matrix and FMS trajectory formats can be read automatically.