[AMBER] Incosistency in energy values from out files and cpptraj energy tools

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From: SHAUNAK BADANI <shaunak.badani.research.iiit.ac.in>
Date: Tue, 10 Mar 2020 15:20:02 +0000

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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application/octet-stream attachment: cpptraj_energy.dat

application/octet-stream attachment: last_frame_energy.dat

Received on Tue Mar 10 2020 - 08:30:02 PDT