It is for GROMACS, not Amber ;)))
BTW: Does Amber have this feature?
Stéphane
----------------------------------------------------------
Stéphane Abel, Ph.D.
Commissariat à l’Energie Atomique et aux Energies Alternatives
Centre de Saclay DSV/ISVFJ/SB2SM
Bat 528, Office 138C
Gif-sur-Yvette, F-91191 FRANCE
Phone (portable) : +33 6 49 37 70 60
________________________________________
De : Alberto Bencomo [bencomom1985.gmail.com]
Envoyé : mercredi 31 janvier 2018 17:39
À : AMBER Mailing List
Objet : Re: [AMBER] Is there anyway to recover the potential energies obtained after running md
If you do not delete your .edr file then use this:
g_energy -f md_0_1_rerun.edr -o zenergy.xvg
If you delete the .edr file check if you have your .tpr, .xtc, .gro, and
.trr file???
Best regards
2018-01-31 9:20 GMT-07:00 Shamsi, Zahra <zshamsi2.illinois.edu>:
> Hi,
> I ran MD simulation and got mdout files which have information about
> potential energies.
> By mistake, I've removed all mdout files, and now want to get the total
> potential and dihedral energies.
> Is there any way to calculate them from the trajectory files?
>
> Thank you,
>
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>
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Received on Wed Jan 31 2018 - 09:30:02 PST
