Hi,
For historical reasons, the energies printed to MDOUT are 1 time step
ahead of the coordinates (see e.g.
http://archive.ambermd.org/201905/0075.html). If you do energy
post-processing with sander (i.e. imin=5) on that trajectory then the
energies should match exactly (assuming you're using the same cutoffs,
ewald parameters, etc).
-Dan
On Tue, Mar 10, 2020 at 11:20 AM SHAUNAK BADANI
<shaunak.badani.research.iiit.ac.in> wrote:
>
> Hi all,
>
> I am a beginner. I did a 3ns equilibration run on my system and I observe that the energy values for the last frame in out file (last_frame_energy.dat attached) do not match the energy values obtained from cpptraj energy tool by taking the restart file as input (cpptraj_energy.dat attached). I cannot understand why this is happening. Any sort of help would be appreciated!
>
> Thanks,
> Shaunak Badani
>
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Received on Tue Mar 10 2020 - 09:00:02 PDT
