[ase-users] ASE trajectory from NEB question

[Glen Jenness]

I've tried that --- all I got was a missing calculator error.

On Sun, Sep 23, 2012 at 5:18 AM, Simon Hedegaard Brodersen <
simonbrodersen at fysik.dtu.dk> wrote:

>  Hi Glen,****
>
> ** **
>
> You can extract the energies with the following code:****
>
> ** **
>
> >> traj = PickleTrajectory(“…”)****
>
> >> energies = [a.get_potential_energy() for a in traj]****
>
> ** **
>
> /Simon****
>
> ** **
>
> ** **
>
> *Fra:* ase-users-bounces at listserv.fysik.dtu.dk [mailto:
> ase-users-bounces at listserv.fysik.dtu.dk] *På vegne af *Glen Jenness
> *Sendt:* 21. september 2012 16:53
> *Til:* ase
> *Emne:* [ase-users] ASE trajectory from NEB question****
>
> ** **
>
> Hi ASE users!****
>
> I was wondering if anyone knew if it was possible to extract the energies
> from an ASE trajectory file?  I ran a NEB calculation, and I'd like to get
> the energies of each image if possible.****
>
> ** **
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> Thanks!****
>
> Glen
> ****
>
> ** **
>
> -- ****
>
> Dr. Glen Jenness****
>
> Schmidt Group****
>
> Department of Chemistry****
>
> University of Wisconsin - Madison****
>
> ** **
>



-- 
Dr. Glen Jenness
Schmidt Group
Department of Chemistry
University of Wisconsin - Madison
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