[ase-users] get energy from .traj

Ask Hjorth Larsen asklarsen at gmail.com
Thu Jan 24 14:58:17 CET 2013


Hi

2013/1/24 Niels Theis Bendtsen <ntben at fysik.dtu.dk>:
> Hi users
>
> I have been so careless as to not save a logfile and the txt file is a mess.
>
> Is it possible to extract the potential energy from a .traj file I mean it saves the energy so it should be rather straightforward.
>
> However I have come up empy so far so now I ask you users.

Which exact kind of txt file is a mess, and which kind of logfile?



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