[ase-users] neb documentation hard to understand

[Markus Kaukonen]

Dear All,

I'm trying to understand the traj file in connection with neb calculations.

In
https://wiki.fysik.dtu.dk/ase/ase/neb.html#the-neb-class

there are lines:

"""

For the example above, you can write the images to individual trajectory
files like this:

for i in range(1, 4):
    qn.attach(io.Trajectory('A2B-%d.traj' % i, 'w', images[i]))

"""

but I cannot find anything related to 'qn'


Another thing:
How does one get the energy related to a traj structure file?
Is the easiest way:
"""
atoms = read('A.traj')
print(atoms.get_calculator().get_potential_energy(image))
"""

Terveisin, Markus

-- 
--www=http://www.iki.fi/markus.kaukonen
--Markus.Kaukonen at iki.fi
--office: www.helsinki.fi/kemia/svenskakemen/index_eng.html
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
--tel: h 045-1242068
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20161205/f980f185/attachment.html>